3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

C12H14N4O2 — CID 6485182

IUPAC3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESC=CCn1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C
InChIInChI=1S/C12H14N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h4,6H,1,5H2,2-3H3,(H,13,14)(H,17,18)
InChIKeyJJNHKUIWSKUXCK-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.77
Rot. Bonds4

About 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 6485182) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID6485182
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESC=CCn1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C
InChIInChI=1S/C12H14N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h4,6H,1,5H2,2-3H3,(H,13,14)(H,17,18)
InChIKeyJJNHKUIWSKUXCK-UHFFFAOYSA-N
XLogP1.77
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid
CID 3161119
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
1-Benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid
CID 2744515
Pyrazole-5-carboxylic acid, 1-benzyl-3-methyl-
CID 121029
1-Methyl-3-phenyl-1H-pyrazole-5-carboxylic acid
CID 7537625
3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 3163611
3-Tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid
CID 82306381
1-Benzyl-3-(2,2-dimethylpropyl)pyrazole-5-carboxylic acid
CID 98725985
3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid
CID 3159715

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid (CID 6485182) is 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid is C=CCn1nc(C)c(-c2cc(C(=O)O)[nH]n2)c1C.
What is the InChIKey of 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is JJNHKUIWSKUXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h4,6H,1,5H2,2-3H3,(H,13,14)(H,17,18).
What are the key properties of 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 6485182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).