2-pyrazol-1-ylacetic acid bromide

C5H6BrN2O2- — CID 172914182

IUPAC2-pyrazol-1-ylacetic acid bromide
SMILESO=C(O)Cn1cccn1.[Br-]
InChIInChI=1S/C5H6N2O2.BrH/c8-5(9)4-7-3-1-2-6-7;/h1-3H,4H2,(H,8,9);1H/p-1
InChIKeyAQGQQOJFUOLELA-UHFFFAOYSA-M
MW206.02 g/mol
LogP-3.03
Rot. Bonds2

About 2-pyrazol-1-ylacetic acid bromide

2-pyrazol-1-ylacetic acid bromide (PubChem CID 172914182) has the molecular formula C5H6BrN2O2- and a molecular weight of 206.02 g/mol. Its IUPAC name is 2-pyrazol-1-ylacetic acid bromide.

Molecular Properties

Compound Name2-pyrazol-1-ylacetic acid bromide
PubChem CID172914182
Molecular FormulaC5H6BrN2O2-
Molecular Weight206.02 g/mol
Exact Mass204.96
IUPAC Name2-pyrazol-1-ylacetic acid bromide
SMILESO=C(O)Cn1cccn1.[Br-]
InChIInChI=1S/C5H6N2O2.BrH/c8-5(9)4-7-3-1-2-6-7;/h1-3H,4H2,(H,8,9);1H/p-1
InChIKeyAQGQQOJFUOLELA-UHFFFAOYSA-M
XLogP-3.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.02
LogP ≤ 5-3.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrazol-1-ylacetic acid
CID 3717462
Pyrazole-1-butyric acid
CID 3066548
1-(2-Hydroxyethyl)-1H-pyrazole
CID 237031
2-(4-bromo-1H-pyrazol-1-yl)acetic acid
CID 17024755
3-(1H-pyrazol-1-yl)propanoic acid
CID 1092972
2-methyl-3-(1H-pyrazol-1-yl)propanoic acid
CID 6483897
1-(1H-pyrazol-1-yl)propan-2-one
CID 5155003
(2-Pyrazol-1-yl-ethylsulfanyl)-acetic acid
CID 650467
2-(1H-Pyrazol-1-yl)propanoic acid
CID 16793133
2-(4-methyl-1H-pyrazol-1-yl)acetic acid
CID 6485345
alpha,alpha-Dimethyl-1H-pyrazole-1-acetic acid
CID 2763345
2-(3-methyl-1H-pyrazol-1-yl)acetic acid
CID 5012329

Frequently Asked Questions

What is the IUPAC name of 2-pyrazol-1-ylacetic acid bromide?
The IUPAC name of 2-pyrazol-1-ylacetic acid bromide (CID 172914182) is 2-pyrazol-1-ylacetic acid bromide.
What is the SMILES notation for 2-pyrazol-1-ylacetic acid bromide?
The canonical SMILES for 2-pyrazol-1-ylacetic acid bromide is O=C(O)Cn1cccn1.[Br-].
What is the InChIKey of 2-pyrazol-1-ylacetic acid bromide?
The InChIKey is AQGQQOJFUOLELA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6N2O2.BrH/c8-5(9)4-7-3-1-2-6-7;/h1-3H,4H2,(H,8,9);1H/p-1.
What are the key properties of 2-pyrazol-1-ylacetic acid bromide?
2-pyrazol-1-ylacetic acid bromide has a molecular weight of 206.02 g/mol, XLogP of -3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrazol-1-ylacetic acid bromide is sourced from PubChem (CID 172914182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).