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

C19H17BrClN3O3 — CID 19852243

IUPACmethyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClN3O3/c1-19(17(25)27-2)11-24(18(26)22-15-9-7-14(21)8-10-15)23-16(19)12-3-5-13(20)6-4-12/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyHOFCLLJDZIIGDG-UHFFFAOYSA-N
MW450.72 g/mol
LogP4.53
Rot. Bonds3

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

methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852243) has the molecular formula C19H17BrClN3O3 and a molecular weight of 450.72 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852243
Molecular FormulaC19H17BrClN3O3
Molecular Weight450.72 g/mol
Exact Mass449.01
IUPAC Namemethyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Br)cc1
InChIInChI=1S/C19H17BrClN3O3/c1-19(17(25)27-2)11-24(18(26)22-15-9-7-14(21)8-10-15)23-16(19)12-3-5-13(20)6-4-12/h3-10H,11H2,1-2H3,(H,22,26)
InChIKeyHOFCLLJDZIIGDG-UHFFFAOYSA-N
XLogP4.53
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.72
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852243) is methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is COC(=O)C1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Br)cc1.
What is the InChIKey of methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is HOFCLLJDZIIGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O3/c1-19(17(25)27-2)11-24(18(26)22-15-9-7-14(21)8-10-15)23-16(19)12-3-5-13(20)6-4-12/h3-10H,11H2,1-2H3,(H,22,26).
What are the key properties of methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 450.72 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).