3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide

C22H28N6O2 — CID 89462057

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C22H28N6O2/c1-21(2,3)20(30)27-13-10-22(9-12-23,11-14-27)28-15-17(18(24)29)19(26-28)25-16-7-5-4-6-8-16/h4-8,15H,9-11,13-14H2,1-3H3,(H2,24,29)(H,25,26)
InChIKeyUWSBPQVWOWCVHH-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.00
Rot. Bonds5

About 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462057) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462057
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C22H28N6O2/c1-21(2,3)20(30)27-13-10-22(9-12-23,11-14-27)28-15-17(18(24)29)19(26-28)25-16-7-5-4-6-8-16/h4-8,15H,9-11,13-14H2,1-3H3,(H2,24,29)(H,25,26)
InChIKeyUWSBPQVWOWCVHH-UHFFFAOYSA-N
XLogP3.00
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
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
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
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
N-(4-acetamidophenyl)-2-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamide
CID 3242942

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462057) is 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide is CC(C)(C)C(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is UWSBPQVWOWCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-21(2,3)20(30)27-13-10-22(9-12-23,11-14-27)28-15-17(18(24)29)19(26-28)25-16-7-5-4-6-8-16/h4-8,15H,9-11,13-14H2,1-3H3,(H2,24,29)(H,25,26).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).