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

C21H24N6O2 — CID 86729415

IUPAC3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C21H24N6O2/c22-11-8-21(9-12-26(13-10-21)20(29)15-6-7-15)27-14-17(18(23)28)19(25-27)24-16-4-2-1-3-5-16/h1-5,14-15H,6-10,12-13H2,(H2,23,28)(H,24,25)
InChIKeyBIQXLGODWSBXKP-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.37
Rot. Bonds6

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

3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 86729415) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID86729415
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C21H24N6O2/c22-11-8-21(9-12-26(13-10-21)20(29)15-6-7-15)27-14-17(18(23)28)19(25-27)24-16-4-2-1-3-5-16/h1-5,14-15H,6-10,12-13H2,(H2,23,28)(H,24,25)
InChIKeyBIQXLGODWSBXKP-UHFFFAOYSA-N
XLogP2.37
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-({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-(Cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide
CID 132088493
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-cyclopropylanilino)pyrazole-4-carboxamide
CID 137651481
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
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
1-[4-(Cyanomethyl)-1-(3-fluorophenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71534524

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 86729415) is 3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is BIQXLGODWSBXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c22-11-8-21(9-12-26(13-10-21)20(29)15-6-7-15)27-14-17(18(23)28)19(25-27)24-16-4-2-1-3-5-16/h1-5,14-15H,6-10,12-13H2,(H2,23,28)(H,24,25).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.37, 6 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-(cyclopropanecarbonyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 86729415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).