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

C21H25FN6O2 — CID 89473471

IUPAC1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2CC(O)C2)CC1
InChIInChI=1S/C21H25FN6O2/c22-14-1-3-15(4-2-14)25-20-18(19(24)30)13-28(26-20)21(9-10-23)7-5-16(6-8-21)27-11-17(29)12-27/h1-4,13,16-17,29H,5-9,11-12H2,(H2,24,30)(H,25,26)
InChIKeyOACLKWYINBCSAD-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.09
Rot. Bonds6

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

1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89473471) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89473471
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2CC(O)C2)CC1
InChIInChI=1S/C21H25FN6O2/c22-14-1-3-15(4-2-14)25-20-18(19(24)30)13-28(26-20)21(9-10-23)7-5-16(6-8-21)27-11-17(29)12-27/h1-4,13,16-17,29H,5-9,11-12H2,(H2,24,30)(H,25,26)
InChIKeyOACLKWYINBCSAD-UHFFFAOYSA-N
XLogP2.09
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[1-(cyanomethyl)-4-(4-hydroxypiperidin-1-yl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90331671
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
1-[4-(cyanomethyl)-1-(furan-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462460
1-[4-(cyanomethyl)-1-(4-methyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534823
1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537941
1-[4-(cyanomethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462201
1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate
CID 157346569
1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
CID 134407652
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89473471) is 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(N2CC(O)C2)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is OACLKWYINBCSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c22-14-1-3-15(4-2-14)25-20-18(19(24)30)13-28(26-20)21(9-10-23)7-5-16(6-8-21)27-11-17(29)12-27/h1-4,13,16-17,29H,5-9,11-12H2,(H2,24,30)(H,25,26).
What are the key properties of 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89473471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).