[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid

C23H21Cl3N4O3 — CID 71116095

IUPAC[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid
SMILESCc1c(C(=O)N2CCC(NC(=O)O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N4O3/c1-13-20(22(31)29-10-8-17(9-11-29)27-23(32)33)28-30(19-7-6-16(25)12-18(19)26)21(13)14-2-4-15(24)5-3-14/h2-7,12,17,27H,8-11H2,1H3,(H,32,33)
InChIKeyQASVJZLNCYEGPM-UHFFFAOYSA-N
MW507.81 g/mol
LogP5.68
Rot. Bonds4

About [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid

[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid (PubChem CID 71116095) has the molecular formula C23H21Cl3N4O3 and a molecular weight of 507.81 g/mol. Its IUPAC name is [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid
PubChem CID71116095
Molecular FormulaC23H21Cl3N4O3
Molecular Weight507.81 g/mol
Exact Mass506.07
IUPAC Name[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid
SMILESCc1c(C(=O)N2CCC(NC(=O)O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H21Cl3N4O3/c1-13-20(22(31)29-10-8-17(9-11-29)27-23(32)33)28-30(19-7-6-16(25)12-18(19)26)21(13)14-2-4-15(24)5-3-14/h2-7,12,17,27H,8-11H2,1H3,(H,32,33)
InChIKeyQASVJZLNCYEGPM-UHFFFAOYSA-N
XLogP5.68
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.81
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-N-cyclopentyl-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652123
tert-butyl 4-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 162699758
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidine-3-carboxamide
CID 169175708
N-[(3R)-1-acetylpiperidin-3-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 57341511
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
1-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 24748315
N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidine-1-carboxamide
CID 24880776
(3R)-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]-N-ethylpiperidine-1-carboxamide
CID 57341513
(3R)-N-tert-butyl-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxamide
CID 57341680
1-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]-3-ethylurea
CID 57343223
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
tert-butyl N-[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]-4-phenylpiperidin-4-yl]carbamate
CID 57342881

Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid (CID 71116095) is [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid is Cc1c(C(=O)N2CCC(NC(=O)O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid?
The InChIKey is QASVJZLNCYEGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O3/c1-13-20(22(31)29-10-8-17(9-11-29)27-23(32)33)28-30(19-7-6-16(25)12-18(19)26)21(13)14-2-4-15(24)5-3-14/h2-7,12,17,27H,8-11H2,1H3,(H,32,33).
What are the key properties of [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid?
[1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid has a molecular weight of 507.81 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 71116095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).