2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid

C16H13N3O4S — CID 142684670

IUPAC2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C16H13N3O4S/c1-11(16(20)21)13-6-7-19(10-13)24(22,23)15-4-2-12(3-5-15)14-8-17-18-9-14/h2-10H,1H2,(H,17,18)(H,20,21)
InChIKeyXCBHUKGAHWCKPL-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.21
Rot. Bonds5

About 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid

2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid (PubChem CID 142684670) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid
PubChem CID142684670
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C16H13N3O4S/c1-11(16(20)21)13-6-7-19(10-13)24(22,23)15-4-2-12(3-5-15)14-8-17-18-9-14/h2-10H,1H2,(H,17,18)(H,20,21)
InChIKeyXCBHUKGAHWCKPL-UHFFFAOYSA-N
XLogP2.21
TPSA105.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid (CID 142684670) is 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid is C=C(C(=O)O)c1ccn(S(=O)(=O)c2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid?
The InChIKey is XCBHUKGAHWCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-11(16(20)21)13-6-7-19(10-13)24(22,23)15-4-2-12(3-5-15)14-8-17-18-9-14/h2-10H,1H2,(H,17,18)(H,20,21).
What are the key properties of 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid?
2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid has a molecular weight of 343.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1H-pyrazol-4-yl)phenyl]sulfonylpyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 142684670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).