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

C19H15Cl2F3N4O2 — CID 11583429

IUPAC1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H15Cl2F3N4O2/c1-28-16(15(21)17(27-28)19(22,23)24)13-9-12(7-8-14(13)30-2)26-18(29)25-11-5-3-10(20)4-6-11/h3-9H,1-2H3,(H2,25,26,29)
InChIKeyZMNBZSHTIKGQEW-UHFFFAOYSA-N
MW459.26 g/mol
LogP6.07
Rot. Bonds4

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

1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea (PubChem CID 11583429) has the molecular formula C19H15Cl2F3N4O2 and a molecular weight of 459.26 g/mol. Its IUPAC name is 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea
PubChem CID11583429
Molecular FormulaC19H15Cl2F3N4O2
Molecular Weight459.26 g/mol
Exact Mass458.05
IUPAC Name1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Cl)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H15Cl2F3N4O2/c1-28-16(15(21)17(27-28)19(22,23)24)13-9-12(7-8-14(13)30-2)26-18(29)25-11-5-3-10(20)4-6-11/h3-9H,1-2H3,(H2,25,26,29)
InChIKeyZMNBZSHTIKGQEW-UHFFFAOYSA-N
XLogP6.07
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.26
LogP ≤ 56.07
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-fluorophenyl)urea
CID 11495947
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 11648252
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea
CID 11545269
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-(2,4-difluorophenyl)urea
CID 11675550
1-(4-chlorophenyl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 2807795
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(4-chloro-2-hydroxyphenyl)urea
CID 23139514
1-[3-[4-bromo-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-2-phenylhydrazine
CID 141236151
N-[3-(4-chlorophenyl)-4-methoxyphenyl]acetamide
CID 10636150
1-(4-amino-3-methoxyphenyl)-3-(4-chlorophenyl)urea
CID 61240826
N-(3-chloro-4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008367
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea (CID 11583429) is 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea is COc1ccc(NC(=O)Nc2ccc(Cl)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-chlorophenyl)urea?
The InChIKey is ZMNBZSHTIKGQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N4O2/c1-28-16(15(21)17(27-28)19(22,23)24)13-9-12(7-8-14(13)30-2)26-18(29)25-11-5-3-10(20)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-chlorophenyl)urea?
1-[3-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-methoxyphenyl]-3-(4-chlorophenyl)urea has a molecular weight of 459.26 g/mol, XLogP of 6.07, 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-chlorophenyl)urea is sourced from PubChem (CID 11583429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).