3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

C24H24N6O2 — CID 89462502

IUPAC3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H24N6O2/c25-14-11-24(12-15-29(16-13-24)23(32)18-7-3-1-4-8-18)30-17-20(21(26)31)22(28-30)27-19-9-5-2-6-10-19/h1-10,17H,11-13,15-16H2,(H2,26,31)(H,27,28)
InChIKeyOPEMVGNBBXRROU-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.27
Rot. Bonds6

About 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462502) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462502
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H24N6O2/c25-14-11-24(12-15-29(16-13-24)23(32)18-7-3-1-4-8-18)30-17-20(21(26)31)22(28-30)27-19-9-5-2-6-10-19/h1-10,17H,11-13,15-16H2,(H2,26,31)(H,27,28)
InChIKeyOPEMVGNBBXRROU-UHFFFAOYSA-N
XLogP3.27
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

SR-318
CID 139030333
1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-4-(trifluoromethyl)benzamide
CID 135869418
4-fluoro-N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869427
1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
CID 132088378
18-[3-(Piperazine-1-carbonyl)anilino]-2,8,16,17,19,20-hexazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
CID 135907028
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
5-amino-N-((4-(((2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl)carbamoyl)phenyl)methyl)-1-phenylpyrazole-4-carboxamide
CID 121232441
N-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]benzamide
CID 135869416
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-phenylurea
CID 135869419
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

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462502) is 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is OPEMVGNBBXRROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c25-14-11-24(12-15-29(16-13-24)23(32)18-7-3-1-4-8-18)30-17-20(21(26)31)22(28-30)27-19-9-5-2-6-10-19/h1-10,17H,11-13,15-16H2,(H2,26,31)(H,27,28).
What are the key properties of 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[1-benzoyl-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).