[(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate

C29H24Cl4N4O3 — CID 71468229

IUPAC[(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate
SMILESCc1c(C(=O)NN2CCC[C@@H](OC(=O)c3ccccc3Cl)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl4N4O3/c1-17-26(28(38)35-36-14-4-5-21(16-36)40-29(39)22-6-2-3-7-23(22)32)34-37(25-13-12-20(31)15-24(25)33)27(17)18-8-10-19(30)11-9-18/h2-3,6-13,15,21H,4-5,14,16H2,1H3,(H,35,38)/t21-/m1/s1
InChIKeyYEHULCVBHAIAAN-OAQYLSRUSA-N
MW618.35 g/mol
LogP7.43
Rot. Bonds6

About [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate

[(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate (PubChem CID 71468229) has the molecular formula C29H24Cl4N4O3 and a molecular weight of 618.35 g/mol. Its IUPAC name is [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate
PubChem CID71468229
Molecular FormulaC29H24Cl4N4O3
Molecular Weight618.35 g/mol
Exact Mass616.06
IUPAC Name[(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate
SMILESCc1c(C(=O)NN2CCC[C@@H](OC(=O)c3ccccc3Cl)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl4N4O3/c1-17-26(28(38)35-36-14-4-5-21(16-36)40-29(39)22-6-2-3-7-23(22)32)34-37(25-13-12-20(31)15-24(25)33)27(17)18-8-10-19(30)11-9-18/h2-3,6-13,15,21H,4-5,14,16H2,1H3,(H,35,38)/t21-/m1/s1
InChIKeyYEHULCVBHAIAAN-OAQYLSRUSA-N
XLogP7.43
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.35
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
1-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carboxamide
CID 91266617
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 24991147
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
1-(2,4-dichlorophenyl)-4-methyl-5-[4-(2-methylcyclopropyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 71089151
1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 24748315
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481
1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide
CID 88873863

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate?
The IUPAC name of [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate (CID 71468229) is [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate.
What is the SMILES notation for [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate?
The canonical SMILES for [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate is Cc1c(C(=O)NN2CCC[C@@H](OC(=O)c3ccccc3Cl)C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate?
The InChIKey is YEHULCVBHAIAAN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H24Cl4N4O3/c1-17-26(28(38)35-36-14-4-5-21(16-36)40-29(39)22-6-2-3-7-23(22)32)34-37(25-13-12-20(31)15-24(25)33)27(17)18-8-10-19(30)11-9-18/h2-3,6-13,15,21H,4-5,14,16H2,1H3,(H,35,38)/t21-/m1/s1.
What are the key properties of [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate?
[(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate has a molecular weight of 618.35 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidin-3-yl] 2-chlorobenzoate is sourced from PubChem (CID 71468229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).