4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide

C25H24N8O2 — CID 89462072

IUPAC4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H24N8O2/c26-13-10-25(33-17-21(22(28)34)23(31-33)29-19-4-2-1-3-5-19)11-14-32(15-12-25)24(35)30-20-8-6-18(16-27)7-9-20/h1-9,17H,10-12,14-15H2,(H2,28,34)(H,29,31)(H,30,35)
InChIKeyVPLIKLMGZCEECQ-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.53
Rot. Bonds6

About 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide

4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide (PubChem CID 89462072) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide
PubChem CID89462072
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H24N8O2/c26-13-10-25(33-17-21(22(28)34)23(31-33)29-19-4-2-1-3-5-19)11-14-32(15-12-25)24(35)30-20-8-6-18(16-27)7-9-20/h1-9,17H,10-12,14-15H2,(H2,28,34)(H,29,31)(H,30,35)
InChIKeyVPLIKLMGZCEECQ-UHFFFAOYSA-N
XLogP3.53
TPSA152.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
CID 132088378
3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
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
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-2-phenylacetamide
CID 135869428
1-[4-(dimethylamino)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869430
1-[4-(Cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
CID 132088493

Frequently Asked Questions

What is the IUPAC name of 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide (CID 89462072) is 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide?
The InChIKey is VPLIKLMGZCEECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c26-13-10-25(33-17-21(22(28)34)23(31-33)29-19-4-2-1-3-5-19)11-14-32(15-12-25)24(35)30-20-8-6-18(16-27)7-9-20/h1-9,17H,10-12,14-15H2,(H2,28,34)(H,29,31)(H,30,35).
What are the key properties of 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide?
4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-N-(4-cyanophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 89462072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).