(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

C22H24Cl2N4O — CID 15987446

IUPAC(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N4O/c1-15-20(22(29)26-27-13-5-2-6-14-27)25-28(19-8-4-3-7-18(19)24)21(15)16-9-11-17(23)12-10-16/h3-4,7-12,15,21H,2,5-6,13-14H2,1H3,(H,26,29)/t15-,21-/m0/s1
InChIKeyMXPIXLAEKVKTIW-BTYIYWSLSA-N
MW431.37 g/mol
LogP5.06
Rot. Bonds4

About (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 15987446) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID15987446
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N4O/c1-15-20(22(29)26-27-13-5-2-6-14-27)25-28(19-8-4-3-7-18(19)24)21(15)16-9-11-17(23)12-10-16/h3-4,7-12,15,21H,2,5-6,13-14H2,1H3,(H,26,29)/t15-,21-/m0/s1
InChIKeyMXPIXLAEKVKTIW-BTYIYWSLSA-N
XLogP5.06
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (CID 15987446) is (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)NN2CCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is MXPIXLAEKVKTIW-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c1-15-20(22(29)26-27-13-5-2-6-14-27)25-28(19-8-4-3-7-18(19)24)21(15)16-9-11-17(23)12-10-16/h3-4,7-12,15,21H,2,5-6,13-14H2,1H3,(H,26,29)/t15-,21-/m0/s1.
What are the key properties of (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 15987446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).