methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

C20H21BrClN3O3 — CID 19852219

IUPACmethyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)NC2=CC=CC(C)(Br)C2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H21BrClN3O3/c1-19(21)10-4-5-15(11-19)23-18(27)25-12-20(2,17(26)28-3)16(24-25)13-6-8-14(22)9-7-13/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyMBQCACAZSSKALS-UHFFFAOYSA-N
MW466.76 g/mol
LogP4.25
Rot. Bonds3

About methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate

methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852219) has the molecular formula C20H21BrClN3O3 and a molecular weight of 466.76 g/mol. Its IUPAC name is methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852219
Molecular FormulaC20H21BrClN3O3
Molecular Weight466.76 g/mol
Exact Mass465.05
IUPAC Namemethyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)C1(C)CN(C(=O)NC2=CC=CC(C)(Br)C2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H21BrClN3O3/c1-19(21)10-4-5-15(11-19)23-18(27)25-12-20(2,17(26)28-3)16(24-25)13-6-8-14(22)9-7-13/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyMBQCACAZSSKALS-UHFFFAOYSA-N
XLogP4.25
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate (CID 19852219) is methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is COC(=O)C1(C)CN(C(=O)NC2=CC=CC(C)(Br)C2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is MBQCACAZSSKALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O3/c1-19(21)10-4-5-15(11-19)23-18(27)25-12-20(2,17(26)28-3)16(24-25)13-6-8-14(22)9-7-13/h4-10H,11-12H2,1-3H3,(H,23,27).
What are the key properties of methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate?
methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 466.76 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)carbamoyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).