2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid

C6H6BrFN2O2 — CID 165490409

IUPAC2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid
SMILESCn1nc(Br)cc1C(F)C(=O)O
InChIInChI=1S/C6H6BrFN2O2/c1-10-3(2-4(7)9-10)5(8)6(11)12/h2,5H,1H3,(H,11,12)
InChIKeyCFKSGWBIMBCFRO-UHFFFAOYSA-N
MW237.03 g/mol
LogP1.28
Rot. Bonds2

About 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid

2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid (PubChem CID 165490409) has the molecular formula C6H6BrFN2O2 and a molecular weight of 237.03 g/mol. Its IUPAC name is 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid
PubChem CID165490409
Molecular FormulaC6H6BrFN2O2
Molecular Weight237.03 g/mol
Exact Mass235.96
IUPAC Name2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid
SMILESCn1nc(Br)cc1C(F)C(=O)O
InChIInChI=1S/C6H6BrFN2O2/c1-10-3(2-4(7)9-10)5(8)6(11)12/h2,5H,1H3,(H,11,12)
InChIKeyCFKSGWBIMBCFRO-UHFFFAOYSA-N
XLogP1.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.03
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid
CID 15321738
2-(1,5-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 23397163
1-Methyl-5-(trifluoromethyl)-1H-pyrazole-3-acetic acid
CID 50896679
2-(1-methyl-1H-pyrazol-5-yl)acetic acid
CID 50896807
2-(4-bromo-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 60136501
2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetic acid
CID 60136553
2-(3-bromo-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 83852380
2-(3-bromo-1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 84672845
2-(4-bromo-1-methyl-1H-pyrazol-3-yl)acetic acid
CID 60136497
2-fluoro-2-(1-methyl-1H-pyrazol-5-yl)acetic acid
CID 79366346
2-(1,3-dimethyl-1H-pyrazol-5-yl)acetic acid hydrochloride
CID 137935853
2-(3-Chloro-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 76312922

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid (CID 165490409) is 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid is Cn1nc(Br)cc1C(F)C(=O)O.
What is the InChIKey of 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid?
The InChIKey is CFKSGWBIMBCFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrFN2O2/c1-10-3(2-4(7)9-10)5(8)6(11)12/h2,5H,1H3,(H,11,12).
What are the key properties of 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid?
2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid has a molecular weight of 237.03 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-methylpyrazol-5-yl)-2-fluoroacetic acid is sourced from PubChem (CID 165490409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).