3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid

C9H10N2O2 — CID 43565541

IUPAC3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
SMILESC#CCn1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C9H10N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h1H,5H2,2-3H3,(H,12,13)
InChIKeyMSBCRAGJNYJFQR-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.83
Rot. Bonds2

About 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid

3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid (PubChem CID 43565541) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
PubChem CID43565541
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid
SMILESC#CCn1nc(C)c(C(=O)O)c1C
InChIInChI=1S/C9H10N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h1H,5H2,2-3H3,(H,12,13)
InChIKeyMSBCRAGJNYJFQR-UHFFFAOYSA-N
XLogP0.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazole-4-carboxylic acid
CID 43565544
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
1-(2-chloroprop-2-enyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565542
3,5-dimethyl-1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045019
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazole-4-carboxylic acid
CID 112590072
1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 65497999
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
3,5-dimethyl-1-(pyridin-4-ylmethyl)pyrazole-4-carboxylic acid
CID 43565537
1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565465
3,5-dimethyl-1-(2-piperazin-1-ylethyl)pyrazole-4-carboxylic acid
CID 82513910

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid (CID 43565541) is 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid is C#CCn1nc(C)c(C(=O)O)c1C.
What is the InChIKey of 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid?
The InChIKey is MSBCRAGJNYJFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h1H,5H2,2-3H3,(H,12,13).
What are the key properties of 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid?
3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-prop-2-ynylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43565541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).