N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide

C17H21N7O — CID 71452496

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3cn[nH]c3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C17H21N7O/c18-11-17(6-7-17)24-10-14(22-23-24)15(12-4-2-1-3-5-12)21-16(25)13-8-19-20-9-13/h8-10,12,15H,1-7H2,(H,19,20)(H,21,25)/t15-/m0/s1
InChIKeySYDGGPNMAZALGO-HNNXBMFYSA-N
MW339.40 g/mol
LogP2.07
Rot. Bonds5

About N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide (PubChem CID 71452496) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide
PubChem CID71452496
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide
SMILESN#CC1(n2cc([C@@H](NC(=O)c3cn[nH]c3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C17H21N7O/c18-11-17(6-7-17)24-10-14(22-23-24)15(12-4-2-1-3-5-12)21-16(25)13-8-19-20-9-13/h8-10,12,15H,1-7H2,(H,19,20)(H,21,25)/t15-/m0/s1
InChIKeySYDGGPNMAZALGO-HNNXBMFYSA-N
XLogP2.07
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-cyclohexylethyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 45180830
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide
CID 53378077
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4,5-dihydro-1H-pyrazole-4-carboxamide
CID 69924534
N-[(S)-[1-(1-aminocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide
CID 69926146
N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide
CID 76028324
N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide
CID 76028536
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide
CID 89643176
N-[cyclohexyl-[1-[1-(methylamino)cyclopropyl]triazol-4-yl]methyl]-1H-pyrazole-4-carboxamide
CID 123333490
N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide
CID 123528899
N-[cyclohexyl-[1-[1-[(methylideneamino)methyl]cyclopropyl]triazol-4-yl]methyl]-1H-pyrazole-5-carboxamide
CID 123742236
1-(2-cyclohexylethyl)-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]triazole-4-carboxamide
CID 42342013
1-(2-cyclohexylethyl)-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]triazole-4-carboxamide
CID 42342017

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide (CID 71452496) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide is N#CC1(n2cc([C@@H](NC(=O)c3cn[nH]c3)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is SYDGGPNMAZALGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N7O/c18-11-17(6-7-17)24-10-14(22-23-24)15(12-4-2-1-3-5-12)21-16(25)13-8-19-20-9-13/h8-10,12,15H,1-7H2,(H,19,20)(H,21,25)/t15-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71452496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).