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

C17H14F2N4O3S — CID 135222867

IUPAC1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H14F2N4O3S/c18-15-6-5-14(7-16(15)19)27(25,26)13-3-1-12(2-4-13)23-17(24)20-8-11-9-21-22-10-11/h1-7,9-10H,8H2,(H,21,22)(H2,20,23,24)
InChIKeyCWGVPMKBGHJVOG-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.84
Rot. Bonds5

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

1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135222867) has the molecular formula C17H14F2N4O3S and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135222867
Molecular FormulaC17H14F2N4O3S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H14F2N4O3S/c18-15-6-5-14(7-16(15)19)27(25,26)13-3-1-12(2-4-13)23-17(24)20-8-11-9-21-22-10-11/h1-7,9-10H,8H2,(H,21,22)(H2,20,23,24)
InChIKeyCWGVPMKBGHJVOG-UHFFFAOYSA-N
XLogP2.84
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135222867) is 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is CWGVPMKBGHJVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S/c18-15-6-5-14(7-16(15)19)27(25,26)13-3-1-12(2-4-13)23-17(24)20-8-11-9-21-22-10-11/h1-7,9-10H,8H2,(H,21,22)(H2,20,23,24).
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 392.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135222867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).