4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid

C16H18N2O3S — CID 117232388

IUPAC4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Oc2ccccc2)cnn1CC1CCCSC1
InChIInChI=1S/C16H18N2O3S/c19-16(20)15-14(21-13-6-2-1-3-7-13)9-17-18(15)10-12-5-4-8-22-11-12/h1-3,6-7,9,12H,4-5,8,10-11H2,(H,19,20)
InChIKeyVUMSBBJUZURMRT-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.52
Rot. Bonds5

About 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid

4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid (PubChem CID 117232388) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
PubChem CID117232388
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(Oc2ccccc2)cnn1CC1CCCSC1
InChIInChI=1S/C16H18N2O3S/c19-16(20)15-14(21-13-6-2-1-3-7-13)9-17-18(15)10-12-5-4-8-22-11-12/h1-3,6-7,9,12H,4-5,8,10-11H2,(H,19,20)
InChIKeyVUMSBBJUZURMRT-UHFFFAOYSA-N
XLogP3.52
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid (CID 117232388) is 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid is O=C(O)c1c(Oc2ccccc2)cnn1CC1CCCSC1.
What is the InChIKey of 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid?
The InChIKey is VUMSBBJUZURMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c19-16(20)15-14(21-13-6-2-1-3-7-13)9-17-18(15)10-12-5-4-8-22-11-12/h1-3,6-7,9,12H,4-5,8,10-11H2,(H,19,20).
What are the key properties of 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid?
4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 117232388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).