3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide

C16H12FN3OS — CID 12043637

IUPAC3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide
SMILESNC(=O)n1ccc(-c2ccc(Sc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C16H12FN3OS/c17-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)15-9-10-20(19-15)16(18)21/h1-10H,(H2,18,21)
InChIKeyCJNZUOYYPQXPIJ-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.77
Rot. Bonds3

About 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide

3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide (PubChem CID 12043637) has the molecular formula C16H12FN3OS and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide
PubChem CID12043637
Molecular FormulaC16H12FN3OS
Molecular Weight313.36 g/mol
Exact Mass313.07
IUPAC Name3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide
SMILESNC(=O)n1ccc(-c2ccc(Sc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C16H12FN3OS/c17-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)15-9-10-20(19-15)16(18)21/h1-10H,(H2,18,21)
InChIKeyCJNZUOYYPQXPIJ-UHFFFAOYSA-N
XLogP3.77
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide?
The IUPAC name of 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide (CID 12043637) is 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide is NC(=O)n1ccc(-c2ccc(Sc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide?
The InChIKey is CJNZUOYYPQXPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS/c17-12-3-7-14(8-4-12)22-13-5-1-11(2-6-13)15-9-10-20(19-15)16(18)21/h1-10H,(H2,18,21).
What are the key properties of 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide?
3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)sulfanylphenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 12043637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).