1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid

C19H15N3O2S — CID 38997207

IUPAC1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid
SMILESC=CCn1c(C(=O)O)cc2c(-c3cccs3)nn(-c3ccccc3)c21
InChIInChI=1S/C19H15N3O2S/c1-2-10-21-15(19(23)24)12-14-17(16-9-6-11-25-16)20-22(18(14)21)13-7-4-3-5-8-13/h2-9,11-12H,1,10H2,(H,23,24)
InChIKeyLNKVZJQPICRANQ-UHFFFAOYSA-N
MW349.42 g/mol
LogP4.44
Rot. Bonds5

About 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid

1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 38997207) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid
PubChem CID38997207
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid
SMILESC=CCn1c(C(=O)O)cc2c(-c3cccs3)nn(-c3ccccc3)c21
InChIInChI=1S/C19H15N3O2S/c1-2-10-21-15(19(23)24)12-14-17(16-9-6-11-25-16)20-22(18(14)21)13-7-4-3-5-8-13/h2-9,11-12H,1,10H2,(H,23,24)
InChIKeyLNKVZJQPICRANQ-UHFFFAOYSA-N
XLogP4.44
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid (CID 38997207) is 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid is C=CCn1c(C(=O)O)cc2c(-c3cccs3)nn(-c3ccccc3)c21.
What is the InChIKey of 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is LNKVZJQPICRANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-2-10-21-15(19(23)24)12-14-17(16-9-6-11-25-16)20-22(18(14)21)13-7-4-3-5-8-13/h2-9,11-12H,1,10H2,(H,23,24).
What are the key properties of 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid?
1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 349.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-prop-2-enyl-3-thiophen-2-ylpyrrolo[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 38997207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).