(2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone

C13H12BrFN2O — CID 114885302

IUPAC(2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)c2c(F)cccc2Br)cn1
InChIInChI=1S/C13H12BrFN2O/c1-2-6-17-8-9(7-16-17)13(18)12-10(14)4-3-5-11(12)15/h3-5,7-8H,2,6H2,1H3
InChIKeyHTMZGROMJFZUIR-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.43
Rot. Bonds4

About (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone

(2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone (PubChem CID 114885302) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone
PubChem CID114885302
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name(2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)c2c(F)cccc2Br)cn1
InChIInChI=1S/C13H12BrFN2O/c1-2-6-17-8-9(7-16-17)13(18)12-10(14)4-3-5-11(12)15/h3-5,7-8H,2,6H2,1H3
InChIKeyHTMZGROMJFZUIR-UHFFFAOYSA-N
XLogP3.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 114885499
2-fluoro-6-(1-propylpyrazol-4-yl)benzoic acid
CID 114560299
2-(2,3-difluorophenyl)-1-(1-propylpyrazol-4-yl)ethanone
CID 114963907
(2-bromo-4-methylphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963862
naphthalen-1-yl-(1-propylpyrazol-4-yl)methanone
CID 62717590
(2,4-difluoro-5-methylphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963861
(4-fluoro-2-methylphenyl)-(1-propylpyrazol-4-yl)methanone
CID 81274285
2-bromo-6-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 114888731
naphthalen-2-yl-(1-propylpyrazol-4-yl)methanone
CID 62715712
(4-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanone
CID 114964489
(1-propylpyrazol-4-yl)-quinolin-2-ylmethanone
CID 63222879
(2-bromo-6-fluorophenyl)-(4-fluorophenyl)methanone
CID 114558647

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone?
The IUPAC name of (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone (CID 114885302) is (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone?
The canonical SMILES for (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)c2c(F)cccc2Br)cn1.
What is the InChIKey of (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone?
The InChIKey is HTMZGROMJFZUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-2-6-17-8-9(7-16-17)13(18)12-10(14)4-3-5-11(12)15/h3-5,7-8H,2,6H2,1H3.
What are the key properties of (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone?
(2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone has a molecular weight of 311.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 114885302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).