(4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone

C10H4BrClF2N2O — CID 674635

IUPAC(4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)n1cc(Br)cn1
InChIInChI=1S/C10H4BrClF2N2O/c11-5-3-15-16(4-5)10(17)6-1-8(13)9(14)2-7(6)12/h1-4H
InChIKeySSRIKTAQJWMPPG-UHFFFAOYSA-N
MW321.51 g/mol
LogP3.27
Rot. Bonds1

About (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone

(4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone (PubChem CID 674635) has the molecular formula C10H4BrClF2N2O and a molecular weight of 321.51 g/mol. Its IUPAC name is (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone.

Molecular Properties

Compound Name(4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone
PubChem CID674635
Molecular FormulaC10H4BrClF2N2O
Molecular Weight321.51 g/mol
Exact Mass319.92
IUPAC Name(4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)n1cc(Br)cn1
InChIInChI=1S/C10H4BrClF2N2O/c11-5-3-15-16(4-5)10(17)6-1-8(13)9(14)2-7(6)12/h1-4H
InChIKeySSRIKTAQJWMPPG-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone?
The IUPAC name of (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone (CID 674635) is (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone.
What is the SMILES notation for (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone?
The canonical SMILES for (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone is O=C(c1cc(F)c(F)cc1Cl)n1cc(Br)cn1.
What is the InChIKey of (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone?
The InChIKey is SSRIKTAQJWMPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF2N2O/c11-5-3-15-16(4-5)10(17)6-1-8(13)9(14)2-7(6)12/h1-4H.
What are the key properties of (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone?
(4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone has a molecular weight of 321.51 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorophenyl)methanone is sourced from PubChem (CID 674635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).