N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide

C25H23BrClN3O2 — CID 19852510

IUPACN-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCOCN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrClN3O2/c1-25(19-6-4-3-5-7-19)16-30(28-23(25)18-8-12-21(27)13-9-18)24(31)29(17-32-2)22-14-10-20(26)11-15-22/h3-15H,16-17H2,1-2H3
InChIKeyAPMWFPIYBJLVLJ-UHFFFAOYSA-N
MW512.84 g/mol
LogP6.31
Rot. Bonds5

About N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide

N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852510) has the molecular formula C25H23BrClN3O2 and a molecular weight of 512.84 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852510
Molecular FormulaC25H23BrClN3O2
Molecular Weight512.84 g/mol
Exact Mass511.07
IUPAC NameN-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCOCN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrClN3O2/c1-25(19-6-4-3-5-7-19)16-30(28-23(25)18-8-12-21(27)13-9-18)24(31)29(17-32-2)22-14-10-20(26)11-15-22/h3-15H,16-17H2,1-2H3
InChIKeyAPMWFPIYBJLVLJ-UHFFFAOYSA-N
XLogP6.31
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852510) is N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide is COCN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is APMWFPIYBJLVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O2/c1-25(19-6-4-3-5-7-19)16-30(28-23(25)18-8-12-21(27)13-9-18)24(31)29(17-32-2)22-14-10-20(26)11-15-22/h3-15H,16-17H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 512.84 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-(4-chlorophenyl)-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).