1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C24H19N5O3S — CID 135222536

IUPAC1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESN#Cc1cccc(-c2ccccc2S(=O)(=O)c2ccc(NC(=O)NCc3cn[nH]c3)cc2)c1
InChIInChI=1S/C24H19N5O3S/c25-13-17-4-3-5-19(12-17)22-6-1-2-7-23(22)33(31,32)21-10-8-20(9-11-21)29-24(30)26-14-18-15-27-28-16-18/h1-12,15-16H,14H2,(H,27,28)(H2,26,29,30)
InChIKeyCYGZJGSMWNRVTP-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.10
Rot. Bonds6

About 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135222536) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135222536
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESN#Cc1cccc(-c2ccccc2S(=O)(=O)c2ccc(NC(=O)NCc3cn[nH]c3)cc2)c1
InChIInChI=1S/C24H19N5O3S/c25-13-17-4-3-5-19(12-17)22-6-1-2-7-23(22)33(31,32)21-10-8-20(9-11-21)29-24(30)26-14-18-15-27-28-16-18/h1-12,15-16H,14H2,(H,27,28)(H2,26,29,30)
InChIKeyCYGZJGSMWNRVTP-UHFFFAOYSA-N
XLogP4.10
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-phenylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231159
1-[4-[2-(3-chlorophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223227
1-[4-[2-(2-methylphenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223155
1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(pyrazolidin-4-ylmethyl)urea
CID 166177394
1-[4-(2-methylphenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223269
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223401
1-[4-[2-(3-methoxyphenyl)phenyl]sulfonylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223135
1-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135231070
1-(1,3-oxazol-5-ylmethyl)-3-[4-[2-[4-[4-[3-[4-(1,3-oxazol-5-ylmethylcarbamoylamino)phenyl]sulfonylphenyl]phenyl]phenyl]phenyl]sulfonylphenyl]urea
CID 135231477
1-[4-[(5-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 162148289
1-(4-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792
1-[(4-methylsulfonylphenyl)methyl]-3-(1H-pyrazol-4-yl)urea
CID 47252542

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135222536) is 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is N#Cc1cccc(-c2ccccc2S(=O)(=O)c2ccc(NC(=O)NCc3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is CYGZJGSMWNRVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c25-13-17-4-3-5-19(12-17)22-6-1-2-7-23(22)33(31,32)21-10-8-20(9-11-21)29-24(30)26-14-18-15-27-28-16-18/h1-12,15-16H,14H2,(H,27,28)(H2,26,29,30).
What are the key properties of 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 457.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-cyanophenyl)phenyl]sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135222536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).