5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide

C23H17BrClF2N3O2 — CID 88757204

IUPAC5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1c(C2=NN(C(=O)Nc3ccc(Cl)cc3)CC2c2ccccc2)cc(F)c(Br)c1F
InChIInChI=1S/C23H17BrClF2N3O2/c1-32-22-16(11-18(26)19(24)20(22)27)21-17(13-5-3-2-4-6-13)12-30(29-21)23(31)28-15-9-7-14(25)8-10-15/h2-11,17H,12H2,1H3,(H,28,31)
InChIKeyBNJKRNZQVUYUPK-UHFFFAOYSA-N
MW520.76 g/mol
LogP6.42
Rot. Bonds4

About 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide

5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 88757204) has the molecular formula C23H17BrClF2N3O2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID88757204
Molecular FormulaC23H17BrClF2N3O2
Molecular Weight520.76 g/mol
Exact Mass519.02
IUPAC Name5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1c(C2=NN(C(=O)Nc3ccc(Cl)cc3)CC2c2ccccc2)cc(F)c(Br)c1F
InChIInChI=1S/C23H17BrClF2N3O2/c1-32-22-16(11-18(26)19(24)20(22)27)21-17(13-5-3-2-4-6-13)12-30(29-21)23(31)28-15-9-7-14(25)8-10-15/h2-11,17H,12H2,1H3,(H,28,31)
InChIKeyBNJKRNZQVUYUPK-UHFFFAOYSA-N
XLogP6.42
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 88757204) is 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is COc1c(C2=NN(C(=O)Nc3ccc(Cl)cc3)CC2c2ccccc2)cc(F)c(Br)c1F.
What is the InChIKey of 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is BNJKRNZQVUYUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClF2N3O2/c1-32-22-16(11-18(26)19(24)20(22)27)21-17(13-5-3-2-4-6-13)12-30(29-21)23(31)28-15-9-7-14(25)8-10-15/h2-11,17H,12H2,1H3,(H,28,31).
What are the key properties of 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 520.76 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3,5-difluoro-2-methoxyphenyl)-N-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 88757204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).