4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile

C21H25N9 — CID 174064399

IUPAC4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile
SMILESC/N=C/C=C(N)c1cn2nccc2c(-c2cnn(C3(CN)CCC(C#N)CC3)c2)n1
InChIInChI=1S/C21H25N9/c1-25-8-4-17(24)18-13-29-19(5-9-26-29)20(28-18)16-11-27-30(12-16)21(14-23)6-2-15(10-22)3-7-21/h4-5,8-9,11-13,15H,2-3,6-7,14,23-24H2,1H3/b17-4?,25-8+
InChIKeyWXCKQHXXMGFKIK-ZIEGDSKYSA-N
MW403.49 g/mol
LogP1.96
Rot. Bonds5

About 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile

4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile (PubChem CID 174064399) has the molecular formula C21H25N9 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile
PubChem CID174064399
Molecular FormulaC21H25N9
Molecular Weight403.49 g/mol
Exact Mass403.22
IUPAC Name4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile
SMILESC/N=C/C=C(N)c1cn2nccc2c(-c2cnn(C3(CN)CCC(C#N)CC3)c2)n1
InChIInChI=1S/C21H25N9/c1-25-8-4-17(24)18-13-29-19(5-9-26-29)20(28-18)16-11-27-30(12-16)21(14-23)6-2-15(10-22)3-7-21/h4-5,8-9,11-13,15H,2-3,6-7,14,23-24H2,1H3/b17-4?,25-8+
InChIKeyWXCKQHXXMGFKIK-ZIEGDSKYSA-N
XLogP1.96
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

2-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(cyanomethyl)-6-azaspiro[3.4]octane-6-carbonitrile
CID 174064441
2-[4-[1-[3-ethyl-1-(trifluoromethylsulfonyl)azetidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-3-methyliminoprop-1-en-1-amine
CID 149231458
3-(cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 162644467
3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 130339317
3-methyl-3-[4-[6-(5-methyl-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 155429426
N-[(Z)-2-[4-[1-[(2S)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-2-enylideneamino]methanamine
CID 166736529
3-[4-[1-[1-(cyanomethyl)-3-methoxycyclobutyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 130339307
(Z)-3-imino-2-[4-[1-[(1R)-2-methylcyclopentyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]prop-1-en-1-amine
CID 145095999
2-[2-(cyanomethyl)-6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-6-yl]acetonitrile
CID 175663878
4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazole-1-carbonitrile
CID 130380690
2-[6-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-2-(trifluoromethylsulfonyl)-2-azaspiro[3.3]heptan-6-yl]acetonitrile
CID 176590231
2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]cyclopentan-1-ol
CID 121378413

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile (CID 174064399) is 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile is C/N=C/C=C(N)c1cn2nccc2c(-c2cnn(C3(CN)CCC(C#N)CC3)c2)n1.
What is the InChIKey of 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is WXCKQHXXMGFKIK-ZIEGDSKYSA-N. The full InChI is InChI=1S/C21H25N9/c1-25-8-4-17(24)18-13-29-19(5-9-26-29)20(28-18)16-11-27-30(12-16)21(14-23)6-2-15(10-22)3-7-21/h4-5,8-9,11-13,15H,2-3,6-7,14,23-24H2,1H3/b17-4?,25-8+.
What are the key properties of 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile?
4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 403.49 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-4-[4-[6-(1-amino-3-methyliminoprop-1-enyl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 174064399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).