benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate

C25H18Cl3N3O3 — CID 25015787

IUPACbenzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate
SMILESCc1c(C(=O)NC(=O)OCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl3N3O3/c1-15-22(24(32)29-25(33)34-14-16-5-3-2-4-6-16)30-31(21-12-11-19(27)13-20(21)28)23(15)17-7-9-18(26)10-8-17/h2-13H,14H2,1H3,(H,29,32,33)
InChIKeySMQCNAHRMYUWNS-UHFFFAOYSA-N
MW514.80 g/mol
LogP6.87
Rot. Bonds5

About benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate

benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate (PubChem CID 25015787) has the molecular formula C25H18Cl3N3O3 and a molecular weight of 514.80 g/mol. Its IUPAC name is benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate
PubChem CID25015787
Molecular FormulaC25H18Cl3N3O3
Molecular Weight514.80 g/mol
Exact Mass513.04
IUPAC Namebenzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate
SMILESCc1c(C(=O)NC(=O)OCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H18Cl3N3O3/c1-15-22(24(32)29-25(33)34-14-16-5-3-2-4-6-16)30-31(21-12-11-19(27)13-20(21)28)23(15)17-7-9-18(26)10-8-17/h2-13H,14H2,1H3,(H,29,32,33)
InChIKeySMQCNAHRMYUWNS-UHFFFAOYSA-N
XLogP6.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.80
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Acetyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 25157884
2-Tert-butyl-5-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1h-pyrazol-3-yl)-1,3,4-oxadiazole
CID 11995766
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 11995767
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
CID 11995769
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-cyclohexyl-1,3,4-oxadiazole
CID 11995771
2-[5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-(cyclohexylmethyl)-1,3,4-oxadiazole
CID 24810484
5-(4-Chlorophenyl)-N-(cyclohexanecarbonyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24880775
N-(2,2-dimethyl-propionyl)-1-(2,4-dichlorophenyl)-4-methyl-5-(4-chlorophenyl)-1H-pyrazole-3-carboxamide
CID 24880838
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methyl-1H-pyrazole-3-carboxamide
CID 24880839
5-(4-Chlorophenyl)-N-(cyclopropanecarbonyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24880840
2-Butyl-5-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1h-pyrazol-3-yl)-1,3,4-oxadiazole
CID 24954319
2-Benzyl-5-(5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1h-pyrazol-3-yl)-1,3,4-oxadiazole
CID 24954324

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate?
The IUPAC name of benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate (CID 25015787) is benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate.
What is the SMILES notation for benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate?
The canonical SMILES for benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate is Cc1c(C(=O)NC(=O)OCc2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate?
The InChIKey is SMQCNAHRMYUWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3N3O3/c1-15-22(24(32)29-25(33)34-14-16-5-3-2-4-6-16)30-31(21-12-11-19(27)13-20(21)28)23(15)17-7-9-18(26)10-8-17/h2-13H,14H2,1H3,(H,29,32,33).
What are the key properties of benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate?
benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate has a molecular weight of 514.80 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]carbamate is sourced from PubChem (CID 25015787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).