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

C23H25Cl3N4O — CID 15986459

IUPAC(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC1CCN(NC(=O)C2=NN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]2C)CC1
InChIInChI=1S/C23H25Cl3N4O/c1-14-9-11-29(12-10-14)28-23(31)21-15(2)22(16-3-5-17(24)6-4-16)30(27-21)20-8-7-18(25)13-19(20)26/h3-8,13-15,22H,9-12H2,1-2H3,(H,28,31)/t15-,22-/m0/s1
InChIKeyBJKRBFBAEAMOBY-NYHFZMIOSA-N
MW479.84 g/mol
LogP5.96
Rot. Bonds4

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

(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 15986459) has the molecular formula C23H25Cl3N4O and a molecular weight of 479.84 g/mol. Its IUPAC name is (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID15986459
Molecular FormulaC23H25Cl3N4O
Molecular Weight479.84 g/mol
Exact Mass478.11
IUPAC Name(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC1CCN(NC(=O)C2=NN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]2C)CC1
InChIInChI=1S/C23H25Cl3N4O/c1-14-9-11-29(12-10-14)28-23(31)21-15(2)22(16-3-5-17(24)6-4-16)30(27-21)20-8-7-18(25)13-19(20)26/h3-8,13-15,22H,9-12H2,1-2H3,(H,28,31)/t15-,22-/m0/s1
InChIKeyBJKRBFBAEAMOBY-NYHFZMIOSA-N
XLogP5.96
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide
CID 15986129
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 57453000
(3S,4R)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69112451
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111901
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 160863969
(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
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 57453050
(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69111938
(3S,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 15987446
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3,4-dihydro-2H-pyridin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112439
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylic acid
CID 15986551

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide (CID 15986459) is (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide is CC1CCN(NC(=O)C2=NN(c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]2C)CC1.
What is the InChIKey of (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is BJKRBFBAEAMOBY-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H25Cl3N4O/c1-14-9-11-29(12-10-14)28-23(31)21-15(2)22(16-3-5-17(24)6-4-16)30(27-21)20-8-7-18(25)13-19(20)26/h3-8,13-15,22H,9-12H2,1-2H3,(H,28,31)/t15-,22-/m0/s1.
What are the key properties of (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 479.84 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 15986459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).