3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide

C21H24ClFN6O — CID 89462896

IUPAC3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C21H24ClFN6O/c22-14-1-3-16(4-2-14)26-20-18(19(25)30)13-29(27-20)21(9-10-24)7-5-17(6-8-21)28-11-15(23)12-28/h1-4,13,15,17H,5-9,11-12H2,(H2,25,30)(H,26,27)
InChIKeyHUSUQTKIWPEOGP-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.58
Rot. Bonds6

About 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89462896) has the molecular formula C21H24ClFN6O and a molecular weight of 430.92 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide
PubChem CID89462896
Molecular FormulaC21H24ClFN6O
Molecular Weight430.92 g/mol
Exact Mass430.17
IUPAC Name3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)CCC(N2CC(F)C2)CC1
InChIInChI=1S/C21H24ClFN6O/c22-14-1-3-16(4-2-14)26-20-18(19(25)30)13-29(27-20)21(9-10-24)7-5-17(6-8-21)28-11-15(23)12-28/h1-4,13,15,17H,5-9,11-12H2,(H2,25,30)(H,26,27)
InChIKeyHUSUQTKIWPEOGP-UHFFFAOYSA-N
XLogP3.58
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide (CID 89462896) is 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)CCC(N2CC(F)C2)CC1.
What is the InChIKey of 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is HUSUQTKIWPEOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN6O/c22-14-1-3-16(4-2-14)26-20-18(19(25)30)13-29(27-20)21(9-10-24)7-5-17(6-8-21)28-11-15(23)12-28/h1-4,13,15,17H,5-9,11-12H2,(H2,25,30)(H,26,27).
What are the key properties of 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 430.92 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).