1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C27H19ClF5N7O2 — CID 160575151

IUPAC1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1cccc(Cl)c1-n1nccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C27H19ClF5N7O2/c1-16-3-2-4-21(28)23(16)40-22(13-14-35-40)37-25(41)36-18-7-5-17(6-8-18)24-34-15-39(38-24)19-9-11-20(12-10-19)42-27(32,33)26(29,30)31/h2-15H,1H3,(H2,36,37,41)
InChIKeyHQFFBMHXUQAXSB-UHFFFAOYSA-N
MW603.94 g/mol
LogP7.26
Rot. Bonds7

About 1-[2-(2-chloro-6-methylphenyl)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-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 160575151) has the molecular formula C27H19ClF5N7O2 and a molecular weight of 603.94 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-methylphenyl)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-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID160575151
Molecular FormulaC27H19ClF5N7O2
Molecular Weight603.94 g/mol
Exact Mass603.12
IUPAC Name1-[2-(2-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESCc1cccc(Cl)c1-n1nccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C27H19ClF5N7O2/c1-16-3-2-4-21(28)23(16)40-22(13-14-35-40)37-25(41)36-18-7-5-17(6-8-18)24-34-15-39(38-24)19-9-11-20(12-10-19)42-27(32,33)26(29,30)31/h2-15H,1H3,(H2,36,37,41)
InChIKeyHQFFBMHXUQAXSB-UHFFFAOYSA-N
XLogP7.26
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.94
LogP ≤ 57.26
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

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CID 71575641
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CID 54754508
1-[2-(3-Chloro-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155567671
1-[2-Chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917124
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917194
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917230
1-[2-Chloro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917233
1-[4-[2-(1-Methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 58917264
2-[1-[2-chloro-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanyl-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 67094660
1-[(2-Chloro-6-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71487930
1-[(2-Chloro-4-methylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71487991
(1Z)-1-[3-(2-chloro-6-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71487992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-methylphenyl)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-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 160575151) is 1-[2-(2-chloro-6-methylphenyl)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-chloro-6-methylphenyl)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-chloro-6-methylphenyl)pyrazol-3-yl]-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is Cc1cccc(Cl)c1-n1nccc1NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[2-(2-chloro-6-methylphenyl)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 HQFFBMHXUQAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF5N7O2/c1-16-3-2-4-21(28)23(16)40-22(13-14-35-40)37-25(41)36-18-7-5-17(6-8-18)24-34-15-39(38-24)19-9-11-20(12-10-19)42-27(32,33)26(29,30)31/h2-15H,1H3,(H2,36,37,41).
What are the key properties of 1-[2-(2-chloro-6-methylphenyl)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-chloro-6-methylphenyl)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 603.94 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-methylphenyl)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 160575151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).