1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea

C19H13BrF6N4O — CID 18475802

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea
SMILESCc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C19H13BrF6N4O/c1-10-6-16(30(29-10)15-4-2-13(20)3-5-15)28-17(31)27-14-8-11(18(21,22)23)7-12(9-14)19(24,25)26/h2-9H,1H3,(H2,27,28,31)
InChIKeyCZPKZKCDCDIMFK-UHFFFAOYSA-N
MW507.23 g/mol
LogP6.62
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea (PubChem CID 18475802) has the molecular formula C19H13BrF6N4O and a molecular weight of 507.23 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea
PubChem CID18475802
Molecular FormulaC19H13BrF6N4O
Molecular Weight507.23 g/mol
Exact Mass506.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea
SMILESCc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(Br)cc2)n1
InChIInChI=1S/C19H13BrF6N4O/c1-10-6-16(30(29-10)15-4-2-13(20)3-5-15)28-17(31)27-14-8-11(18(21,22)23)7-12(9-14)19(24,25)26/h2-9H,1H3,(H2,27,28,31)
InChIKeyCZPKZKCDCDIMFK-UHFFFAOYSA-N
XLogP6.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.23
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea (CID 18475802) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea is Cc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ccc(Br)cc2)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea?
The InChIKey is CZPKZKCDCDIMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF6N4O/c1-10-6-16(30(29-10)15-4-2-13(20)3-5-15)28-17(31)27-14-8-11(18(21,22)23)7-12(9-14)19(24,25)26/h2-9H,1H3,(H2,27,28,31).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea has a molecular weight of 507.23 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-bromophenyl)-5-methylpyrazol-3-yl]urea is sourced from PubChem (CID 18475802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).