1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C28H22F5N7O2 — CID 121414798

IUPAC1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1ccc(C)c(-n2nccc2NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1
InChIInChI=1S/C28H22F5N7O2/c1-17-3-4-18(2)23(15-17)40-24(13-14-35-40)37-26(41)36-20-7-5-19(6-8-20)25-34-16-39(38-25)21-9-11-22(12-10-21)42-28(32,33)27(29,30)31/h3-16H,1-2H3,(H2,36,37,41)
InChIKeyQOWHKCBUBLNXFZ-UHFFFAOYSA-N
MW583.52 g/mol
LogP6.91
Rot. Bonds7

About 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 121414798) has the molecular formula C28H22F5N7O2 and a molecular weight of 583.52 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID121414798
Molecular FormulaC28H22F5N7O2
Molecular Weight583.52 g/mol
Exact Mass583.18
IUPAC Name1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1ccc(C)c(-n2nccc2NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1
InChIInChI=1S/C28H22F5N7O2/c1-17-3-4-18(2)23(15-17)40-24(13-14-35-40)37-26(41)36-20-7-5-19(6-8-20)25-34-16-39(38-25)21-9-11-22(12-10-21)42-28(32,33)27(29,30)31/h3-16H,1-2H3,(H2,36,37,41)
InChIKeyQOWHKCBUBLNXFZ-UHFFFAOYSA-N
XLogP6.91
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-dichlorophenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 121429667
1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 158724074
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
3-fluoro-5-(2-methylphenyl)-N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677336
N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide
CID 155373658
1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675039
ethoxycarbonyl 4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]benzoate
CID 118652313
1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675094
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
[N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
CID 136620024
1-[4-(2-chloro-6-methylphenyl)-1,2-oxazol-5-yl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 162132207
1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 137103862

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 121414798) is 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1ccc(C)c(-n2nccc2NC(=O)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)C(F)(F)F)cc4)n3)cc2)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is QOWHKCBUBLNXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N7O2/c1-17-3-4-18(2)23(15-17)40-24(13-14-35-40)37-26(41)36-20-7-5-19(6-8-20)25-34-16-39(38-25)21-9-11-22(12-10-21)42-28(32,33)27(29,30)31/h3-16H,1-2H3,(H2,36,37,41).
What are the key properties of 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 583.52 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 121414798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).