1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea

C19H15ClF4N4O2 — CID 11495947

IUPAC1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H15ClF4N4O2/c1-28-16(15(20)17(27-28)19(22,23)24)13-9-12(7-8-14(13)30-2)26-18(29)25-11-5-3-10(21)4-6-11/h3-9H,1-2H3,(H2,25,26,29)
InChIKeyAGTNPXZZKZNHGW-UHFFFAOYSA-N
MW442.80 g/mol
LogP5.55
Rot. Bonds4

About 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea

1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea (PubChem CID 11495947) has the molecular formula C19H15ClF4N4O2 and a molecular weight of 442.80 g/mol. Its IUPAC name is 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea
PubChem CID11495947
Molecular FormulaC19H15ClF4N4O2
Molecular Weight442.80 g/mol
Exact Mass442.08
IUPAC Name1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H15ClF4N4O2/c1-28-16(15(20)17(27-28)19(22,23)24)13-9-12(7-8-14(13)30-2)26-18(29)25-11-5-3-10(21)4-6-11/h3-9H,1-2H3,(H2,25,26,29)
InChIKeyAGTNPXZZKZNHGW-UHFFFAOYSA-N
XLogP5.55
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.80
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea
CID 11583429
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 11675550
1-[3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11654406
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea
CID 11545269
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 11648252
1-[3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-2-phenylhydrazine
CID 141236151
1-(2,3-dimethylindazol-6-yl)-3-(4-fluorophenyl)urea
CID 74763932
5-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110674172
1-[4-(3,4-dimethoxyphenyl)-3-(2H-tetrazol-5-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 170434313
3-[4-chloro-5-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 142429099
N-(3-chloro-4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008367
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
CID 23139514

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea (CID 11495947) is 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea is COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Cl)c(C(F)(F)F)nn1C.
What is the InChIKey of 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea?
The InChIKey is AGTNPXZZKZNHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4O2/c1-28-16(15(20)17(27-28)19(22,23)24)13-9-12(7-8-14(13)30-2)26-18(29)25-11-5-3-10(21)4-6-11/h3-9H,1-2H3,(H2,25,26,29).
What are the key properties of 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea?
1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 442.80 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 11495947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).