1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C22H18FN5O3S — CID 66610305

IUPAC1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(-n3cccn3)cc2F)cc1
InChIInChI=1S/C22H18FN5O3S/c23-20-13-18(28-12-2-11-26-28)6-9-21(20)32(30,31)19-7-4-17(5-8-19)27-22(29)25-15-16-3-1-10-24-14-16/h1-14H,15H2,(H2,25,27,29)
InChIKeyDLBFSNQKAJBGQR-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.56
Rot. Bonds6

About 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66610305) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66610305
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(-n3cccn3)cc2F)cc1
InChIInChI=1S/C22H18FN5O3S/c23-20-13-18(28-12-2-11-26-28)6-9-21(20)32(30,31)19-7-4-17(5-8-19)27-22(29)25-15-16-3-1-10-24-14-16/h1-14H,15H2,(H2,25,27,29)
InChIKeyDLBFSNQKAJBGQR-UHFFFAOYSA-N
XLogP3.56
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66610305) is 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(-n3cccn3)cc2F)cc1.
What is the InChIKey of 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is DLBFSNQKAJBGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-20-13-18(28-12-2-11-26-28)6-9-21(20)32(30,31)19-7-4-17(5-8-19)27-22(29)25-15-16-3-1-10-24-14-16/h1-14H,15H2,(H2,25,27,29).
What are the key properties of 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 451.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66610305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).