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

C22H21Cl3N4O2 — CID 57453000

IUPAC3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC1C(C(=O)NN2CCC(=O)CC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N4O2/c1-13-20(22(31)27-28-10-8-17(30)9-11-28)26-29(19-7-6-16(24)12-18(19)25)21(13)14-2-4-15(23)5-3-14/h2-7,12-13,21H,8-11H2,1H3,(H,27,31)
InChIKeyNMUYKQWWDHHYLG-UHFFFAOYSA-N
MW479.80 g/mol
LogP4.90
Rot. Bonds4

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

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 57453000) has the molecular formula C22H21Cl3N4O2 and a molecular weight of 479.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID57453000
Molecular FormulaC22H21Cl3N4O2
Molecular Weight479.80 g/mol
Exact Mass478.07
IUPAC Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC1C(C(=O)NN2CCC(=O)CC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N4O2/c1-13-20(22(31)27-28-10-8-17(30)9-11-28)26-29(19-7-6-16(24)12-18(19)25)21(13)14-2-4-15(23)5-3-14/h2-7,12-13,21H,8-11H2,1H3,(H,27,31)
InChIKeyNMUYKQWWDHHYLG-UHFFFAOYSA-N
XLogP4.90
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 15986459
(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
(3S,4R)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69112451
(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-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111901
(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-(3-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 69111750
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 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide (CID 57453000) is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide is CC1C(C(=O)NN2CCC(=O)CC2)=NN(c2ccc(Cl)cc2Cl)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is NMUYKQWWDHHYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4O2/c1-13-20(22(31)27-28-10-8-17(30)9-11-28)26-29(19-7-6-16(24)12-18(19)25)21(13)14-2-4-15(23)5-3-14/h2-7,12-13,21H,8-11H2,1H3,(H,27,31).
What are the key properties of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide?
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 479.80 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 57453000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).