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

C25H27FN6O — CID 89462241

IUPAC1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCc2ccccc2)CC1
InChIInChI=1S/C25H27FN6O/c26-19-6-8-21(9-7-19)30-24-22(23(28)33)17-32(31-24)25(14-15-27)12-10-20(11-13-25)29-16-18-4-2-1-3-5-18/h1-9,17,20,29H,10-14,16H2,(H2,28,33)(H,30,31)
InChIKeyBGLUIKXULQMNGE-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.21
Rot. Bonds8

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

1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 89462241) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID89462241
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCc2ccccc2)CC1
InChIInChI=1S/C25H27FN6O/c26-19-6-8-21(9-7-19)30-24-22(23(28)33)17-32(31-24)25(14-15-27)12-10-20(11-13-25)29-16-18-4-2-1-3-5-18/h1-9,17,20,29H,10-14,16H2,(H2,28,33)(H,30,31)
InChIKeyBGLUIKXULQMNGE-UHFFFAOYSA-N
XLogP4.21
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-phenylurea
CID 135869419
1-(4-fluorophenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869420
1-(4-benzylphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869422
1-benzyl-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869423
1-[4-(dimethylamino)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869430
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
6-[2-(3-Fluorophenyl)ethyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132258853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 89462241) is 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is BGLUIKXULQMNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c26-19-6-8-21(9-7-19)30-24-22(23(28)33)17-32(31-24)25(14-15-27)12-10-20(11-13-25)29-16-18-4-2-1-3-5-18/h1-9,17,20,29H,10-14,16H2,(H2,28,33)(H,30,31).
What are the key properties of 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89462241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).