3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide

C17H17ClFN5O2 — CID 89470910

IUPAC3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C17H17ClFN5O2/c18-13-3-1-10(6-14(13)19)22-17-12(16(21)26)8-24(23-17)15-4-2-11(25)5-9(15)7-20/h1,3,6,8-9,11,15,25H,2,4-5H2,(H2,21,26)(H,22,23)/t9-,11-,15+/m1/s1
InChIKeyIHJSLGJRZGDXQG-OSQNNJELSA-N
MW377.81 g/mol
LogP2.74
Rot. Bonds4

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

3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide (PubChem CID 89470910) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
PubChem CID89470910
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC Name3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C17H17ClFN5O2/c18-13-3-1-10(6-14(13)19)22-17-12(16(21)26)8-24(23-17)15-4-2-11(25)5-9(15)7-20/h1,3,6,8-9,11,15,25H,2,4-5H2,(H2,21,26)(H,22,23)/t9-,11-,15+/m1/s1
InChIKeyIHJSLGJRZGDXQG-OSQNNJELSA-N
XLogP2.74
TPSA116.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide (CID 89470910) is 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The InChIKey is IHJSLGJRZGDXQG-OSQNNJELSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c18-13-3-1-10(6-14(13)19)22-17-12(16(21)26)8-24(23-17)15-4-2-11(25)5-9(15)7-20/h1,3,6,8-9,11,15,25H,2,4-5H2,(H2,21,26)(H,22,23)/t9-,11-,15+/m1/s1.
What are the key properties of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide has a molecular weight of 377.81 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89470910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).