3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

C25H26N6O3 — CID 89462080

IUPAC3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H26N6O3/c26-11-8-25(31-16-20(23(27)32)24(29-31)28-19-4-2-1-3-5-19)9-12-30(13-10-25)15-18-6-7-21-22(14-18)34-17-33-21/h1-7,14,16H,8-10,12-13,15,17H2,(H2,27,32)(H,28,29)
InChIKeyMFRYUUTYCUDTLA-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.36
Rot. Bonds7

About 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462080) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462080
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H26N6O3/c26-11-8-25(31-16-20(23(27)32)24(29-31)28-19-4-2-1-3-5-19)9-12-30(13-10-25)15-18-6-7-21-22(14-18)34-17-33-21/h1-7,14,16H,8-10,12-13,15,17H2,(H2,27,32)(H,28,29)
InChIKeyMFRYUUTYCUDTLA-UHFFFAOYSA-N
XLogP3.36
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
1-[4-(Cyanomethyl)-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331619
1-[4-(Cyanomethyl)-1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 90331684
(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135567082
5-Benzo[1,3]dioxol-5-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid sec-butylamide
CID 650644
5-amino-6-[(1,3-benzodioxol-5-ylmethyl)thio]-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1306372
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-tert-butyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)acetamide
CID 3241462
N-[(3,4-Dimethoxyphenyl)methyl]-1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carboxamide
CID 16011076
N-[1-(1-benzyl-4-piperidinyl)-1H-pyrazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 24794343
5-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-3-methyl-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135417983
5-(1,3-Benzodioxol-5-YL)-N~3~-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 3133869
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(1,3-benzodioxol-5-ylmethyl)pyrazole-4-carboxamide
CID 58081321

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 89462080) is 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is MFRYUUTYCUDTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c26-11-8-25(31-16-20(23(27)32)24(29-31)28-19-4-2-1-3-5-19)9-12-30(13-10-25)15-18-6-7-21-22(14-18)34-17-33-21/h1-7,14,16H,8-10,12-13,15,17H2,(H2,27,32)(H,28,29).
What are the key properties of 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[1-(1,3-benzodioxol-5-ylmethyl)-4-(cyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).