1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea

C27H25F3N4O4S — CID 10289728

IUPAC1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
SMILESCc1nn(-c2ccc(CCNC(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1-c1ccccc1
InChIInChI=1S/C27H25F3N4O4S/c1-18-25(21-6-4-3-5-7-21)19(2)34(32-18)22-10-8-20(9-11-22)16-17-31-26(35)33-39(36,37)24-14-12-23(13-15-24)38-27(28,29)30/h3-15H,16-17H2,1-2H3,(H2,31,33,35)
InChIKeyVELIDOTXTUPYOB-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.29
Rot. Bonds8

About 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea

1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea (PubChem CID 10289728) has the molecular formula C27H25F3N4O4S and a molecular weight of 558.58 g/mol. Its IUPAC name is 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
PubChem CID10289728
Molecular FormulaC27H25F3N4O4S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC Name1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
SMILESCc1nn(-c2ccc(CCNC(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1-c1ccccc1
InChIInChI=1S/C27H25F3N4O4S/c1-18-25(21-6-4-3-5-7-21)19(2)34(32-18)22-10-8-20(9-11-22)16-17-31-26(35)33-39(36,37)24-14-12-23(13-15-24)38-27(28,29)30/h3-15H,16-17H2,1-2H3,(H2,31,33,35)
InChIKeyVELIDOTXTUPYOB-UHFFFAOYSA-N
XLogP5.29
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-Phenyl-3-{3-[3-(4-trifluoromethoxy-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951991
N-[4-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-methoxy-benzenesulfonamide
CID 9824246
N-{4-[5-Amino-1-(3-dimethylamino-phenyl)-1H-pyrazol-3-yl]-phenyl}-4-methoxy-benzenesulfonamide
CID 10161870
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(4-trifluoromethoxy-phenyl)-urea
CID 52951488
N-{4-[5-Amino-1-(4-fluoro-phenyl)-1H-pyrazol-3-yl]-phenyl}-4-methoxy-benzenesulfonamide
CID 44312926
N-[4-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-trifluoromethoxy-benzenesulfonamide
CID 44312956
N-[4-(5-Amino-1-m-tolyl-1H-pyrazol-3-yl)-phenyl]-4-methoxy-benzenesulfonamide
CID 44313042
N-[4-(5-Amino-1-phenyl-1H-pyrazol-3-yl)-phenyl]-4-methoxy-benzenesulfonamide
CID 44313331
N-[3-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-methoxy-benzenesulfonamide
CID 44312759
N-{4-[5-Amino-1-(3,5-bis-trifluoromethyl-phenyl)-1H-pyrazol-3-yl]-phenyl}-4-methoxy-benzenesulfonamide
CID 44313076
N-[4-(5-Amino-1-p-tolyl-1H-pyrazol-3-yl)-phenyl]-4-methoxy-N-methyl-benzenesulfonamide
CID 44313318
N-{5-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-2-sulfamoyl-benzyl}-acetamide
CID 44364630

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The IUPAC name of 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea (CID 10289728) is 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea.
What is the SMILES notation for 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The canonical SMILES for 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea is Cc1nn(-c2ccc(CCNC(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1-c1ccccc1.
What is the InChIKey of 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
The InChIKey is VELIDOTXTUPYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4S/c1-18-25(21-6-4-3-5-7-21)19(2)34(32-18)22-10-8-20(9-11-22)16-17-31-26(35)33-39(36,37)24-14-12-23(13-15-24)38-27(28,29)30/h3-15H,16-17H2,1-2H3,(H2,31,33,35).
What are the key properties of 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea?
1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea has a molecular weight of 558.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,5-dimethyl-4-phenylpyrazol-1-yl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea is sourced from PubChem (CID 10289728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).