5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid

C9H12N2O2 — CID 82280773

IUPAC5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
SMILESC=C(C)Cn1nc(C)cc1C(=O)O
InChIInChI=1S/C9H12N2O2/c1-6(2)5-11-8(9(12)13)4-7(3)10-11/h4H,1,5H2,2-3H3,(H,12,13)
InChIKeyWGMNZKOSXLVMJL-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.47
Rot. Bonds3

About 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid

5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid (PubChem CID 82280773) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
PubChem CID82280773
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
SMILESC=C(C)Cn1nc(C)cc1C(=O)O
InChIInChI=1S/C9H12N2O2/c1-6(2)5-11-8(9(12)13)4-7(3)10-11/h4H,1,5H2,2-3H3,(H,12,13)
InChIKeyWGMNZKOSXLVMJL-UHFFFAOYSA-N
XLogP1.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5-methylpyrazole-3-carboxylic acid
CID 68714400
2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid
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CID 124926405
1-(2-oxopropyl)-3-propan-2-ylpyrazole-5-carboxylic acid
CID 71161746
5-methyl-2-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid
CID 83534624
5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid
CID 82293348
2-(furan-2-ylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 82376236
5-methyl-2-[2-(3-methylphenoxy)ethyl]pyrazole-3-carboxylic acid
CID 82301521
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82286953
4-[4-(5-carboxy-3-methylpyrazol-1-yl)butyl]-1-ethyl-3-methylpyrazole-5-carboxylic acid
CID 131986585
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid (CID 82280773) is 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid is C=C(C)Cn1nc(C)cc1C(=O)O.
What is the InChIKey of 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid?
The InChIKey is WGMNZKOSXLVMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(2)5-11-8(9(12)13)4-7(3)10-11/h4H,1,5H2,2-3H3,(H,12,13).
What are the key properties of 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid?
5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid has a molecular weight of 180.21 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82280773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).