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

C22H18FN5O3S — CID 66614230

IUPAC1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(-n3cccn3)c(F)c2)cc1
InChIInChI=1S/C22H18FN5O3S/c23-20-13-19(8-9-21(20)28-12-2-11-26-28)32(30,31)18-6-4-17(5-7-18)27-22(29)25-15-16-3-1-10-24-14-16/h1-14H,15H2,(H2,25,27,29)
InChIKeySGTPBUDKJRBMSU-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.56
Rot. Bonds6

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

1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 66614230) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID66614230
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC Name1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESO=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(-n3cccn3)c(F)c2)cc1
InChIInChI=1S/C22H18FN5O3S/c23-20-13-19(8-9-21(20)28-12-2-11-26-28)32(30,31)18-6-4-17(5-7-18)27-22(29)25-15-16-3-1-10-24-14-16/h1-14H,15H2,(H2,25,27,29)
InChIKeySGTPBUDKJRBMSU-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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Related Compounds

1-[4-(4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66613925
1-[4-(3,5-dichlorophenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610083
1-[4-(1-methylindazol-5-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614235
1-[[4-(2-fluoro-6-methoxyphenyl)sulfonylphenyl]carbamoyl-(pyridin-3-ylmethyl)amino]-3-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-1-(pyridin-3-ylmethyl)urea
CID 66614223
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-(3,4-dimethylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea;formamide
CID 174859063
N-(2-hydroxyethyl)-3-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 66610154
1-[4-[3-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611391
1-[4-(2,4-dihydroxyphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095771
1-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929337

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 66614230) is 1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccc(-n3cccn3)c(F)c2)cc1.
What is the InChIKey of 1-[4-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is SGTPBUDKJRBMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-20-13-19(8-9-21(20)28-12-2-11-26-28)32(30,31)18-6-4-17(5-7-18)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-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(3-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-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 66614230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).