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

C20H21N7O2 — CID 86729418

IUPAC3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C20H21N7O2/c21-10-6-17(28)26-12-8-20(7-11-22,9-13-26)27-14-16(18(23)29)19(25-27)24-15-4-2-1-3-5-15/h1-5,14H,6-9,12-13H2,(H2,23,29)(H,24,25)
InChIKeyJKRQXGVWKLDYBT-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.87
Rot. Bonds6

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

3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 86729418) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID86729418
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1
InChIInChI=1S/C20H21N7O2/c21-10-6-17(28)26-12-8-20(7-11-22,9-13-26)27-14-16(18(23)29)19(25-27)24-15-4-2-1-3-5-15/h1-5,14H,6-9,12-13H2,(H2,23,29)(H,24,25)
InChIKeyJKRQXGVWKLDYBT-UHFFFAOYSA-N
XLogP1.87
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-Pyrazolo(3,4-d)pyrimidin-4-one, 4,5-dihydro-5-benzyl-1-phenyl-
CID 714182
5-Amino-1-phenyl-4-pyrazolecarboxamide
CID 1802
1,5-dihydro-1-phenyl-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135408735
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
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
5-Allyl-6-benzyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 722802
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135473046
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

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 86729418) is 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)CC1.
What is the InChIKey of 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is JKRQXGVWKLDYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c21-10-6-17(28)26-12-8-20(7-11-22,9-13-26)27-14-16(18(23)29)19(25-27)24-15-4-2-1-3-5-15/h1-5,14H,6-9,12-13H2,(H2,23,29)(H,24,25).
What are the key properties of 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[1-(2-cyanoacetyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 86729418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).