1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C24H25FN6O — CID 89462212

IUPAC1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2ccccc2)CC1
InChIInChI=1S/C24H25FN6O/c25-17-6-8-19(9-7-17)29-23-21(22(27)32)16-31(30-23)24(14-15-26)12-10-20(11-13-24)28-18-4-2-1-3-5-18/h1-9,16,20,28H,10-14H2,(H2,27,32)(H,29,30)
InChIKeyRYETZJKNDURPJI-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.53
Rot. Bonds7

About 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89462212) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89462212
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2ccccc2)CC1
InChIInChI=1S/C24H25FN6O/c25-17-6-8-19(9-7-17)29-23-21(22(27)32)16-31(30-23)24(14-15-26)12-10-20(11-13-24)28-18-4-2-1-3-5-18/h1-9,16,20,28H,10-14H2,(H2,27,32)(H,29,30)
InChIKeyRYETZJKNDURPJI-UHFFFAOYSA-N
XLogP4.53
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89462212) is 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(Nc2ccccc2)CC1.
What is the InChIKey of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is RYETZJKNDURPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c25-17-6-8-19(9-7-17)29-23-21(22(27)32)16-31(30-23)24(14-15-26)12-10-20(11-13-24)28-18-4-2-1-3-5-18/h1-9,16,20,28H,10-14H2,(H2,27,32)(H,29,30).
What are the key properties of 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89462212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).