N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide

C17H21N7O — CID 123528899

IUPACN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide
SMILESN#CC1(n2cc(C(NC(=O)c3ccn[nH]3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C17H21N7O/c18-11-17(7-8-17)24-10-14(22-23-24)15(12-4-2-1-3-5-12)20-16(25)13-6-9-19-21-13/h6,9-10,12,15H,1-5,7-8H2,(H,19,21)(H,20,25)
InChIKeyQRZBJICXEIGOQQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.07
Rot. Bonds5

About N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide

N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide (PubChem CID 123528899) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide
PubChem CID123528899
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC NameN-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide
SMILESN#CC1(n2cc(C(NC(=O)c3ccn[nH]3)C3CCCCC3)nn2)CC1
InChIInChI=1S/C17H21N7O/c18-11-17(7-8-17)24-10-14(22-23-24)15(12-4-2-1-3-5-12)20-16(25)13-6-9-19-21-13/h6,9-10,12,15H,1-5,7-8H2,(H,19,21)(H,20,25)
InChIKeyQRZBJICXEIGOQQ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide (CID 123528899) is N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide is N#CC1(n2cc(C(NC(=O)c3ccn[nH]3)C3CCCCC3)nn2)CC1.
What is the InChIKey of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is QRZBJICXEIGOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c18-11-17(7-8-17)24-10-14(22-23-24)15(12-4-2-1-3-5-12)20-16(25)13-6-9-19-21-13/h6,9-10,12,15H,1-5,7-8H2,(H,19,21)(H,20,25).
What are the key properties of N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide?
N-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-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-[[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 123528899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).