1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H13Cl2F3N4O — CID 2212539

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H13Cl2F3N4O/c19-13-5-4-11(16(20)7-13)9-27-10-15(8-24-27)26-17(28)25-14-3-1-2-12(6-14)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28)
InChIKeyIQTNRCQXQOTEAA-UHFFFAOYSA-N
MW429.23 g/mol
LogP5.90
Rot. Bonds4

About 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2212539) has the molecular formula C18H13Cl2F3N4O and a molecular weight of 429.23 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2212539
Molecular FormulaC18H13Cl2F3N4O
Molecular Weight429.23 g/mol
Exact Mass428.04
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H13Cl2F3N4O/c19-13-5-4-11(16(20)7-13)9-27-10-15(8-24-27)26-17(28)25-14-3-1-2-12(6-14)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28)
InChIKeyIQTNRCQXQOTEAA-UHFFFAOYSA-N
XLogP5.90
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.23
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-acetylphenyl)-N'-[1-(2,4-dichlorobenzyl)-1H-pyrazol-4-yl]urea
CID 2211777
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3460679
2-[4-[[(2-Chloro-6-fluorophenyl)methyl-methylcarbamoyl]amino]pyrazol-1-yl]acetamide
CID 53504491
1-[4-[3-(2,4-Dichlorophenyl)pyrazol-1-yl]phenyl]-3-(2,4-difluorophenyl)urea
CID 172446150
1-[4-[3-(4-Chlorophenyl)pyrazol-1-yl]phenyl]-3-(2,4-difluorophenyl)urea
CID 172456481
N-(3-Chloro-2-methylphenyl)-N'-[3-(1H-pyrazol-1-ylmethyl)phenyl]urea
CID 1298251
1-Benzyl-3-[4-[3-(2,4-dichlorophenyl)pyrazol-1-yl]phenyl]urea
CID 172468204
1-[1-(2,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 1297166
N-[1-(2-Chloro-6-fluorobenzyl)-1H-pyrazol-3-YL]-N'-[3-(trifluoromethyl)phenyl]urea
CID 2171760
1-[1-[(2,4-Dichlorophenyl)methyl]pyrazol-4-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2210354
1-[4-bromo-1-(4-chlorobenzyl)-1H-pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2211359
N-[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-YL]-N'-(3-chloro-4-fluorophenyl)urea
CID 2211783

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2212539) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IQTNRCQXQOTEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O/c19-13-5-4-11(16(20)7-13)9-27-10-15(8-24-27)26-17(28)25-14-3-1-2-12(6-14)18(21,22)23/h1-8,10H,9H2,(H2,25,26,28).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 429.23 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2212539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).