(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone

C13H10BrClF2N2O2 — CID 107537998

IUPAC(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H10BrClF2N2O2/c1-21-5-4-19-12(8(15)6-18-19)13(20)7-2-3-9(16)11(17)10(7)14/h2-3,6H,4-5H2,1H3
InChIKeyFUERJPIMTPJVFF-UHFFFAOYSA-N
MW379.59 g/mol
LogP3.45
Rot. Bonds5

About (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone

(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone (PubChem CID 107537998) has the molecular formula C13H10BrClF2N2O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
PubChem CID107537998
Molecular FormulaC13H10BrClF2N2O2
Molecular Weight379.59 g/mol
Exact Mass377.96
IUPAC Name(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
SMILESCOCCn1ncc(Cl)c1C(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H10BrClF2N2O2/c1-21-5-4-19-12(8(15)6-18-19)13(20)7-2-3-9(16)11(17)10(7)14/h2-3,6H,4-5H2,1H3
InChIKeyFUERJPIMTPJVFF-UHFFFAOYSA-N
XLogP3.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-fluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107957438
(4-bromo-2,6-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815191
(3-bromo-2-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 115815340
(2-bromo-5-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 105135470
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-difluorophenyl)methanone
CID 115805972
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-ethylfuran-3-yl)methanone
CID 114104126
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115815257
(3-bromo-5-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107944833
(2-amino-4-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114670767
(4-bromo-2-fluorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114905769
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone
CID 115815289
(2-bromo-4-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 107996709

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone (CID 107537998) is (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone is COCCn1ncc(Cl)c1C(=O)c1ccc(F)c(F)c1Br.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
The InChIKey is FUERJPIMTPJVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF2N2O2/c1-21-5-4-19-12(8(15)6-18-19)13(20)7-2-3-9(16)11(17)10(7)14/h2-3,6H,4-5H2,1H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone?
(2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone has a molecular weight of 379.59 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,4-difluorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 107537998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).