1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid

C11H7BrF2N2O2 — CID 174880536

IUPAC1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(Br)c2)cc1C(F)F
InChIInChI=1S/C11H7BrF2N2O2/c12-6-2-1-3-7(4-6)16-5-8(10(13)14)9(15-16)11(17)18/h1-5,10H,(H,17,18)
InChIKeyIIBQZBWFAQDJQF-UHFFFAOYSA-N
MW317.09 g/mol
LogP3.27
Rot. Bonds3

About 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid

1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 174880536) has the molecular formula C11H7BrF2N2O2 and a molecular weight of 317.09 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid
PubChem CID174880536
Molecular FormulaC11H7BrF2N2O2
Molecular Weight317.09 g/mol
Exact Mass315.97
IUPAC Name1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2cccc(Br)c2)cc1C(F)F
InChIInChI=1S/C11H7BrF2N2O2/c12-6-2-1-3-7(4-6)16-5-8(10(13)14)9(15-16)11(17)18/h1-5,10H,(H,17,18)
InChIKeyIIBQZBWFAQDJQF-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.09
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid (CID 174880536) is 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2cccc(Br)c2)cc1C(F)F.
What is the InChIKey of 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is IIBQZBWFAQDJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N2O2/c12-6-2-1-3-7(4-6)16-5-8(10(13)14)9(15-16)11(17)18/h1-5,10H,(H,17,18).
What are the key properties of 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid?
1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 317.09 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-(difluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 174880536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).