1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea

C16H26N6O — CID 94173658

IUPAC1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)NCCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C16H26N6O/c1-10-5-3-6-13(11(10)2)20-16(23)19-8-4-7-14-12(9-17)15(18)22-21-14/h10-11,13H,3-8H2,1-2H3,(H3,18,21,22)(H2,19,20,23)/t10-,11-,13-/m1/s1
InChIKeyHDXJAWVMJIAWTR-NQBHXWOUSA-N
MW318.43 g/mol
LogP1.92
Rot. Bonds5

About 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea

1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea (PubChem CID 94173658) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea
PubChem CID94173658
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)NCCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C16H26N6O/c1-10-5-3-6-13(11(10)2)20-16(23)19-8-4-7-14-12(9-17)15(18)22-21-14/h10-11,13H,3-8H2,1-2H3,(H3,18,21,22)(H2,19,20,23)/t10-,11-,13-/m1/s1
InChIKeyHDXJAWVMJIAWTR-NQBHXWOUSA-N
XLogP1.92
TPSA119.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea with MolForge

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Related Compounds

1-(3-hydroxypropyl)-3-(2-methylcyclopentyl)urea
CID 111104441
3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile
CID 41041937
3-amino-5-[3-[3-hydroxypropyl(methyl)amino]propyl]-1H-pyrazole-4-carbonitrile
CID 110881537
4-[(2,3-dimethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 80540743
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 11933241
3-amino-N-(2,3-dimethylcyclopentyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 64923247
4-cyano-N-(2,3-dimethylcyclohexyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 46539819
5-amino-N-(2,3-dimethylcyclohexyl)-1H-indazole-3-carboxamide
CID 60905479
1-(2,3-dimethylcyclohexyl)-3-(pyridin-2-ylmethyl)urea
CID 47125969
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 11933214
4-amino-N-(2,3-dimethylcyclohexyl)-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 116668414
1-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylcyclohexyl)urea
CID 122154802

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea?
The IUPAC name of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea (CID 94173658) is 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea.
What is the SMILES notation for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea?
The canonical SMILES for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)NCCCc1[nH]nc(N)c1C#N.
What is the InChIKey of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea?
The InChIKey is HDXJAWVMJIAWTR-NQBHXWOUSA-N. The full InChI is InChI=1S/C16H26N6O/c1-10-5-3-6-13(11(10)2)20-16(23)19-8-4-7-14-12(9-17)15(18)22-21-14/h10-11,13H,3-8H2,1-2H3,(H3,18,21,22)(H2,19,20,23)/t10-,11-,13-/m1/s1.
What are the key properties of 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea?
1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea has a molecular weight of 318.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]urea is sourced from PubChem (CID 94173658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).