1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid

C9H10N2O2S — CID 169486897

IUPAC1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1C#CCS
InChIInChI=1S/C9H10N2O2S/c1-6-7(4-3-5-14)8(9(12)13)11(2)10-6/h14H,5H2,1-2H3,(H,12,13)
InChIKeyRBGGFVRQAMOVPD-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.71
Rot. Bonds1

About 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid

1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid (PubChem CID 169486897) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid
PubChem CID169486897
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1C#CCS
InChIInChI=1S/C9H10N2O2S/c1-6-7(4-3-5-14)8(9(12)13)11(2)10-6/h14H,5H2,1-2H3,(H,12,13)
InChIKeyRBGGFVRQAMOVPD-UHFFFAOYSA-N
XLogP0.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid (CID 169486897) is 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid is Cc1nn(C)c(C(=O)O)c1C#CCS.
What is the InChIKey of 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid?
The InChIKey is RBGGFVRQAMOVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-6-7(4-3-5-14)8(9(12)13)11(2)10-6/h14H,5H2,1-2H3,(H,12,13).
What are the key properties of 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid?
1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid has a molecular weight of 210.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(3-sulfanylprop-1-ynyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 169486897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).