5-Amino-N,N-dimethyl-1H-pyrazole-3-carboxamide

Introduction

CAS No. :	1346948-79-5	MDL No. :	MFCD15976795
Formula :	C6H10N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSZZCBTUKLIBBZ-UHFFFAOYSA-N
M.W :	154.17	Pubchem ID :	64523621
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.89
TPSA :	75.01 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-0.38
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	25.2 mg/ml ; 0.164 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	26.0 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	18.5 mg/ml ; 0.12 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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