4-Amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide

Introduction

CAS No. :	139756-02-8	MDL No. :	MFCD02927682
Formula :	C8H14N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZMXDLWWQHYXGY-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	3338044
Synonyms :		Chemical Name :	4-Amino-1-methyl-3-N-propyl-1H-pyrazole-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.57
TPSA :	86.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	0.26

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	7.75 mg/ml ; 0.0425 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.32 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	10.9 mg/ml ; 0.0596 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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