1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid

C12H18N2O2 — CID 82286953

IUPAC1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
SMILESC=C(C)Cn1nc(C(=O)O)cc1CC(C)C
InChIInChI=1S/C12H18N2O2/c1-8(2)5-10-6-11(12(15)16)13-14(10)7-9(3)4/h6,8H,3,5,7H2,1-2,4H3,(H,15,16)
InChIKeyXIWFYNNVZFJCTK-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.36
Rot. Bonds5

About 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid

1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid (PubChem CID 82286953) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
PubChem CID82286953
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
SMILESC=C(C)Cn1nc(C(=O)O)cc1CC(C)C
InChIInChI=1S/C12H18N2O2/c1-8(2)5-10-6-11(12(15)16)13-14(10)7-9(3)4/h6,8H,3,5,7H2,1-2,4H3,(H,15,16)
InChIKeyXIWFYNNVZFJCTK-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.36
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

1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 95453937
5-(2-methylpropyl)-1-propylpyrazole-3-carboxamide
CID 66958846
1-(2,6-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093384
1-(2-methylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82089543
1-(3,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093379
1-(2,4-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093375
5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
CID 82280773
1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217375
1-ethyl-5-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid
CID 117217373
5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 136574698
1-ethyl-5-(2-methylpropoxy)pyrazole-3-carboxylic acid
CID 129452326
1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid
CID 117217264

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid (CID 82286953) is 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid is C=C(C)Cn1nc(C(=O)O)cc1CC(C)C.
What is the InChIKey of 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
The InChIKey is XIWFYNNVZFJCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)5-10-6-11(12(15)16)13-14(10)7-9(3)4/h6,8H,3,5,7H2,1-2,4H3,(H,15,16).
What are the key properties of 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid?
1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82286953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).