3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide

C18H18N6O2 — CID 89470959

IUPAC3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C18H18N6O2/c19-8-11-1-3-13(4-2-11)22-18-15(17(21)26)10-24(23-18)16-6-5-14(25)7-12(16)9-20/h1-4,10,12,14,16,25H,5-7H2,(H2,21,26)(H,22,23)/t12-,14+,16+/m1/s1
InChIKeyDWLHJUREPYSPFS-INWMFGNUSA-N
MW350.38 g/mol
LogP1.82
Rot. Bonds4

About 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide

3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide (PubChem CID 89470959) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
PubChem CID89470959
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C18H18N6O2/c19-8-11-1-3-13(4-2-11)22-18-15(17(21)26)10-24(23-18)16-6-5-14(25)7-12(16)9-20/h1-4,10,12,14,16,25H,5-7H2,(H2,21,26)(H,22,23)/t12-,14+,16+/m1/s1
InChIKeyDWLHJUREPYSPFS-INWMFGNUSA-N
XLogP1.82
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide (CID 89470959) is 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide is N#Cc1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The InChIKey is DWLHJUREPYSPFS-INWMFGNUSA-N. The full InChI is InChI=1S/C18H18N6O2/c19-8-11-1-3-13(4-2-11)22-18-15(17(21)26)10-24(23-18)16-6-5-14(25)7-12(16)9-20/h1-4,10,12,14,16,25H,5-7H2,(H2,21,26)(H,22,23)/t12-,14+,16+/m1/s1.
What are the key properties of 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanoanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89470959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).