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

C26H29N7O2 — CID 89473550

IUPAC3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C26H29N7O2/c1-31(2)21-10-8-19(9-11-21)25(35)32-16-13-26(12-15-27,14-17-32)33-18-22(23(28)34)24(30-33)29-20-6-4-3-5-7-20/h3-11,18H,12-14,16-17H2,1-2H3,(H2,28,34)(H,29,30)
InChIKeyRNSFPYSEKNPRAB-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.34
Rot. Bonds7

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

3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89473550) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89473550
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCN(C)c1ccc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C26H29N7O2/c1-31(2)21-10-8-19(9-11-21)25(35)32-16-13-26(12-15-27,14-17-32)33-18-22(23(28)34)24(30-33)29-20-6-4-3-5-7-20/h3-11,18H,12-14,16-17H2,1-2H3,(H2,28,34)(H,29,30)
InChIKeyRNSFPYSEKNPRAB-UHFFFAOYSA-N
XLogP3.34
TPSA120.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 89473550) is 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide is CN(C)c1ccc(C(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is RNSFPYSEKNPRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-31(2)21-10-8-19(9-11-21)25(35)32-16-13-26(12-15-27,14-17-32)33-18-22(23(28)34)24(30-33)29-20-6-4-3-5-7-20/h3-11,18H,12-14,16-17H2,1-2H3,(H2,28,34)(H,29,30).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-[4-(dimethylamino)benzoyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).