1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C17H15FN4O3S — CID 135231149

IUPAC1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C17H15FN4O3S/c18-13-2-1-3-16(8-13)26(24,25)15-6-4-14(5-7-15)22-17(23)19-9-12-10-20-21-11-12/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23)
InChIKeyQWDSPIAYHPUSCQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135231149) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135231149
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Name1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C17H15FN4O3S/c18-13-2-1-3-16(8-13)26(24,25)15-6-4-14(5-7-15)22-17(23)19-9-12-10-20-21-11-12/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23)
InChIKeyQWDSPIAYHPUSCQ-UHFFFAOYSA-N
XLogP2.70
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135231149) is 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is QWDSPIAYHPUSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c18-13-2-1-3-16(8-13)26(24,25)15-6-4-14(5-7-15)22-17(23)19-9-12-10-20-21-11-12/h1-8,10-11H,9H2,(H,20,21)(H2,19,22,23).
What are the key properties of 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 374.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135231149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).