(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride

C24H28Cl4N4O — CID 51346993

IUPAC(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
SMILESCC1CCCC(C)N1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)[C@@H]1C.Cl
InChIInChI=1S/C24H27Cl3N4O.ClH/c1-14-5-4-6-15(2)30(14)29-24(32)22-16(3)23(17-7-9-18(25)10-8-17)31(28-22)21-12-11-19(26)13-20(21)27;/h7-16,23H,4-6H2,1-3H3,(H,29,32);1H/t14?,15?,16-,23+;/m1./s1
InChIKeyISXHJILZPHROBU-CYJXBLHBSA-N
MW530.33 g/mol
LogP6.92
Rot. Bonds4

About (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride

(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride (PubChem CID 51346993) has the molecular formula C24H28Cl4N4O and a molecular weight of 530.33 g/mol. Its IUPAC name is (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
PubChem CID51346993
Molecular FormulaC24H28Cl4N4O
Molecular Weight530.33 g/mol
Exact Mass528.10
IUPAC Name(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
SMILESCC1CCCC(C)N1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)[C@@H]1C.Cl
InChIInChI=1S/C24H27Cl3N4O.ClH/c1-14-5-4-6-15(2)30(14)29-24(32)22-16(3)23(17-7-9-18(25)10-8-17)31(28-22)21-12-11-19(26)13-20(21)27;/h7-16,23H,4-6H2,1-3H3,(H,29,32);1H/t14?,15?,16-,23+;/m1./s1
InChIKeyISXHJILZPHROBU-CYJXBLHBSA-N
XLogP6.92
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.33
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride (CID 51346993) is (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride is CC1CCCC(C)N1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)[C@@H]1C.Cl.
What is the InChIKey of (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
The InChIKey is ISXHJILZPHROBU-CYJXBLHBSA-N. The full InChI is InChI=1S/C24H27Cl3N4O.ClH/c1-14-5-4-6-15(2)30(14)29-24(32)22-16(3)23(17-7-9-18(25)10-8-17)31(28-22)21-12-11-19(26)13-20(21)27;/h7-16,23H,4-6H2,1-3H3,(H,29,32);1H/t14?,15?,16-,23+;/m1./s1.
What are the key properties of (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride?
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride has a molecular weight of 530.33 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 51346993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).