3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid

C15H12N2O2S — CID 102543770

IUPAC3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nc(-c2ccccc2)c1Cc1cccs1
InChIInChI=1S/C15H12N2O2S/c18-15(19)14-12(9-11-7-4-8-20-11)13(16-17-14)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyURTBQUGPPWHJBB-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.43
Rot. Bonds4

About 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid

3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 102543770) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
PubChem CID102543770
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nc(-c2ccccc2)c1Cc1cccs1
InChIInChI=1S/C15H12N2O2S/c18-15(19)14-12(9-11-7-4-8-20-11)13(16-17-14)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKeyURTBQUGPPWHJBB-UHFFFAOYSA-N
XLogP3.43
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid (CID 102543770) is 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1[nH]nc(-c2ccccc2)c1Cc1cccs1.
What is the InChIKey of 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is URTBQUGPPWHJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-15(19)14-12(9-11-7-4-8-20-11)13(16-17-14)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)(H,18,19).
What are the key properties of 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid?
3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 102543770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).