1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea

C17H15FN4O3S — CID 135222905

IUPAC1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea
SMILESO=C(Nc1ccc(S(=O)(=O)Cc2ccc(F)cc2)cc1)Nc1cn[nH]c1
InChIInChI=1S/C17H15FN4O3S/c18-13-3-1-12(2-4-13)11-26(24,25)16-7-5-14(6-8-16)21-17(23)22-15-9-19-20-10-15/h1-10H,11H2,(H,19,20)(H2,21,22,23)
InChIKeyRMGXRBLGWRRJLS-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.17
Rot. Bonds5

About 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea

1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea (PubChem CID 135222905) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea
PubChem CID135222905
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Name1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea
SMILESO=C(Nc1ccc(S(=O)(=O)Cc2ccc(F)cc2)cc1)Nc1cn[nH]c1
InChIInChI=1S/C17H15FN4O3S/c18-13-3-1-12(2-4-13)11-26(24,25)16-7-5-14(6-8-16)21-17(23)22-15-9-19-20-10-15/h1-10H,11H2,(H,19,20)(H2,21,22,23)
InChIKeyRMGXRBLGWRRJLS-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea (CID 135222905) is 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea is O=C(Nc1ccc(S(=O)(=O)Cc2ccc(F)cc2)cc1)Nc1cn[nH]c1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea?
The InChIKey is RMGXRBLGWRRJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c18-13-3-1-12(2-4-13)11-26(24,25)16-7-5-14(6-8-16)21-17(23)22-15-9-19-20-10-15/h1-10H,11H2,(H,19,20)(H2,21,22,23).
What are the key properties of 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea?
1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea has a molecular weight of 374.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methylsulfonyl]phenyl]-3-(1H-pyrazol-4-yl)urea is sourced from PubChem (CID 135222905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).