2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid

C14H15BrN2O2 — CID 116818938

IUPAC2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid
SMILESCc1c(Br)c(C(C)(C)C(=O)O)nn1-c1ccccc1
InChIInChI=1S/C14H15BrN2O2/c1-9-11(15)12(14(2,3)13(18)19)16-17(9)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,18,19)
InChIKeyKVWGHGPSFXGKKT-UHFFFAOYSA-N
MW323.19 g/mol
LogP3.31
Rot. Bonds3

About 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid

2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid (PubChem CID 116818938) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid
PubChem CID116818938
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid
SMILESCc1c(Br)c(C(C)(C)C(=O)O)nn1-c1ccccc1
InChIInChI=1S/C14H15BrN2O2/c1-9-11(15)12(14(2,3)13(18)19)16-17(9)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,18,19)
InChIKeyKVWGHGPSFXGKKT-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-ditert-butyl-5-methyl-1-phenylpyrazole
CID 15349956
(4-hydroxy-5-methyl-1-phenylpyrazol-3-yl)methanetriol
CID 91517033
2-[4-bromo-5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-2-methylpropan-1-amine
CID 116818979
2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
CID 114690024
5-methyl-1,3-diphenylpyrazole-4-carboxylic acid
CID 673680
4-bromo-1-(3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 55037987
1-tert-butyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 78834613
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
[1-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)cyclopropyl]methanamine
CID 116819017
5-methyl-1,3-diphenylpyrazole-4-carboxylate
CID 4739263
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
N,5-dimethyl-1,3-diphenylpyrazole-4-carboxamide
CID 19473549

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid (CID 116818938) is 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid is Cc1c(Br)c(C(C)(C)C(=O)O)nn1-c1ccccc1.
What is the InChIKey of 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid?
The InChIKey is KVWGHGPSFXGKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c1-9-11(15)12(14(2,3)13(18)19)16-17(9)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,18,19).
What are the key properties of 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid?
2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid has a molecular weight of 323.19 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-1-phenylpyrazol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116818938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).