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

C18H23N7O — CID 53378077

IUPACN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cn1
InChIInChI=1S/C18H23N7O/c1-24-10-14(9-20-24)17(26)21-16(13-5-3-2-4-6-13)15-11-25(23-22-15)18(12-19)7-8-18/h9-11,13,16H,2-8H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyRAKYRQOYSRULBY-INIZCTEOSA-N
MW353.43 g/mol
LogP2.08
Rot. Bonds5

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

N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 53378077) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide
PubChem CID53378077
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC NameN-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cn1
InChIInChI=1S/C18H23N7O/c1-24-10-14(9-20-24)17(26)21-16(13-5-3-2-4-6-13)15-11-25(23-22-15)18(12-19)7-8-18/h9-11,13,16H,2-8H2,1H3,(H,21,26)/t16-/m0/s1
InChIKeyRAKYRQOYSRULBY-INIZCTEOSA-N
XLogP2.08
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide (CID 53378077) is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cn1.
What is the InChIKey of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is RAKYRQOYSRULBY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N7O/c1-24-10-14(9-20-24)17(26)21-16(13-5-3-2-4-6-13)15-11-25(23-22-15)18(12-19)7-8-18/h9-11,13,16H,2-8H2,1H3,(H,21,26)/t16-/m0/s1.
What are the key properties of N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide?
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 353.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 53378077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).