1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H13BrClF3N4O — CID 2211359

IUPAC1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H13BrClF3N4O/c19-15-10-27(9-11-4-6-13(20)7-5-11)26-16(15)25-17(28)24-14-3-1-2-12(8-14)18(21,22)23/h1-8,10H,9H2,(H2,24,25,26,28)
InChIKeyRNQBJCRVIUTBOT-UHFFFAOYSA-N
MW473.68 g/mol
LogP6.01
Rot. Bonds4

About 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2211359) has the molecular formula C18H13BrClF3N4O and a molecular weight of 473.68 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2211359
Molecular FormulaC18H13BrClF3N4O
Molecular Weight473.68 g/mol
Exact Mass471.99
IUPAC Name1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nn(Cc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C18H13BrClF3N4O/c19-15-10-27(9-11-4-6-13(20)7-5-11)26-16(15)25-17(28)24-14-3-1-2-12(8-14)18(21,22)23/h1-8,10H,9H2,(H2,24,25,26,28)
InChIKeyRNQBJCRVIUTBOT-UHFFFAOYSA-N
XLogP6.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2211359) is 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1nn(Cc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is RNQBJCRVIUTBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClF3N4O/c19-15-10-27(9-11-4-6-13(20)7-5-11)26-16(15)25-17(28)24-14-3-1-2-12(8-14)18(21,22)23/h1-8,10H,9H2,(H2,24,25,26,28).
What are the key properties of 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 473.68 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2211359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).