ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

C20H19BrClN3O3 — CID 19852826

IUPACethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19BrClN3O3/c1-3-28-18(26)20(2)12-25(19(27)23-16-6-4-5-14(21)11-16)24-17(20)13-7-9-15(22)10-8-13/h4-11H,3,12H2,1-2H3,(H,23,27)
InChIKeyHWEONKQXUZSRJH-UHFFFAOYSA-N
MW464.75 g/mol
LogP4.92
Rot. Bonds4

About ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852826) has the molecular formula C20H19BrClN3O3 and a molecular weight of 464.75 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852826
Molecular FormulaC20H19BrClN3O3
Molecular Weight464.75 g/mol
Exact Mass463.03
IUPAC Nameethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19BrClN3O3/c1-3-28-18(26)20(2)12-25(19(27)23-16-6-4-5-14(21)11-16)24-17(20)13-7-9-15(22)10-8-13/h4-11H,3,12H2,1-2H3,(H,23,27)
InChIKeyHWEONKQXUZSRJH-UHFFFAOYSA-N
XLogP4.92
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.75
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-chlorophenyl)-4-methyl-2-[(3-methylsulfonylphenyl)carbamoyl]-3H-pyrazole-4-carboxylate
CID 19852693
N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide
CID 19852307
methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852243
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852206
4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
CID 19852791
methyl 5-(4-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852785
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
methyl 2-[2-(3-chloroanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656261
ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656580
methyl 5-(4-chlorophenyl)-4-methyl-2-(trifluoromethylcarbamoyl)-3H-pyrazole-4-carboxylate
CID 23161688
methyl 5-(4-bromophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
CID 154247421
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
CID 18980972

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (CID 19852826) is ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is HWEONKQXUZSRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O3/c1-3-28-18(26)20(2)12-25(19(27)23-16-6-4-5-14(21)11-16)24-17(20)13-7-9-15(22)10-8-13/h4-11H,3,12H2,1-2H3,(H,23,27).
What are the key properties of ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 464.75 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromophenyl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).