1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea

C27H25N5O3S — CID 22244590

IUPAC1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea
SMILESCc1nn(-c2ccc(CCNC(=O)NS(=O)(=O)c3cccc(C#N)c3)cc2)c(C)c1-c1ccccc1
InChIInChI=1S/C27H25N5O3S/c1-19-26(23-8-4-3-5-9-23)20(2)32(30-19)24-13-11-21(12-14-24)15-16-29-27(33)31-36(34,35)25-10-6-7-22(17-25)18-28/h3-14,17H,15-16H2,1-2H3,(H2,29,31,33)
InChIKeyKMJPOUWTJMSMDY-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.26
Rot. Bonds7

About 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea

1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea (PubChem CID 22244590) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea
PubChem CID22244590
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea
SMILESCc1nn(-c2ccc(CCNC(=O)NS(=O)(=O)c3cccc(C#N)c3)cc2)c(C)c1-c1ccccc1
InChIInChI=1S/C27H25N5O3S/c1-19-26(23-8-4-3-5-9-23)20(2)32(30-19)24-13-11-21(12-14-24)15-16-29-27(33)31-36(34,35)25-10-6-7-22(17-25)18-28/h3-14,17H,15-16H2,1-2H3,(H2,29,31,33)
InChIKeyKMJPOUWTJMSMDY-UHFFFAOYSA-N
XLogP4.26
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(3-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 10196161
4-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzonitrile
CID 102168714
1-[2-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethyl]-3-pyridin-4-ylsulfonylurea
CID 22244580
2-[4-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenyl]ethyl-(4-methylphenyl)sulfonylcarbamic acid
CID 90764865
1-[2-[4-(4-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 67245194
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
N-(3-cyanophenyl)sulfonyl-2-methyl-1-[2-(4-phenylphenyl)acetyl]azetidine-2-carboxamide
CID 46947893
1-(3,4-difluorophenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051820
[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)phenyl]methanamine
CID 61033660
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
N-[3-(2-phenylethylcarbamoylamino)phenyl]sulfonylacetamide
CID 70284914
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea (CID 22244590) is 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea is Cc1nn(-c2ccc(CCNC(=O)NS(=O)(=O)c3cccc(C#N)c3)cc2)c(C)c1-c1ccccc1.
What is the InChIKey of 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea?
The InChIKey is KMJPOUWTJMSMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-19-26(23-8-4-3-5-9-23)20(2)32(30-19)24-13-11-21(12-14-24)15-16-29-27(33)31-36(34,35)25-10-6-7-22(17-25)18-28/h3-14,17H,15-16H2,1-2H3,(H2,29,31,33).
What are the key properties of 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea?
1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea has a molecular weight of 499.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)sulfonyl-3-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 22244590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).