1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C12H10BrF3N4O2 — CID 2808956

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCn1ncc(Br)c1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H10BrF3N4O2/c1-20-10(9(13)6-17-20)19-11(21)18-7-2-4-8(5-3-7)22-12(14,15)16/h2-6H,1H3,(H2,18,19,21)
InChIKeyVPPPOBLLGDYDFY-UHFFFAOYSA-N
MW379.14 g/mol
LogP3.73
Rot. Bonds3

About 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 2808956) has the molecular formula C12H10BrF3N4O2 and a molecular weight of 379.14 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID2808956
Molecular FormulaC12H10BrF3N4O2
Molecular Weight379.14 g/mol
Exact Mass377.99
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCn1ncc(Br)c1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H10BrF3N4O2/c1-20-10(9(13)6-17-20)19-11(21)18-7-2-4-8(5-3-7)22-12(14,15)16/h2-6H,1H3,(H2,18,19,21)
InChIKeyVPPPOBLLGDYDFY-UHFFFAOYSA-N
XLogP3.73
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.14
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methylpyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2808863
1-(2-Cyclohexylpyrazol-3-yl)-3-(2-methoxyphenyl)urea
CID 2103175
1-(5-Tert-butyl-2-methylpyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2822413
1-(4-Methoxyphenyl)-1H-pyrazol-5-amine
CID 21812829
1-(2-Methyl-5-phenylpyrazol-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2815273
1-(3-Cyclopropyl-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 2820650
1-(2-Cyclopentyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
CID 39853143
1-(4-Methoxyphenyl)-4-(1,4,5,6-tetrahydropyrimidin-2-yl)pyrazol-5-amine
CID 155520391
1-[4-Bromo-2-(trifluoromethoxy)phenyl]-3-(2-methylpyrazol-3-yl)thiourea
CID 2808862
1-[4-bromo-1-(4-fluorobenzyl)-1H-pyrazol-3-yl]-3-(4-ethoxyphenyl)urea
CID 2956337
1-(2-Methoxyphenyl)-3-(1-methylpyrazol-3-yl)urea
CID 17278264
4,4-difluoro-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]piperidine-1-carboxamide
CID 72921605

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 2808956) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is Cn1ncc(Br)c1NC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is VPPPOBLLGDYDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4O2/c1-20-10(9(13)6-17-20)19-11(21)18-7-2-4-8(5-3-7)22-12(14,15)16/h2-6H,1H3,(H2,18,19,21).
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 379.14 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 2808956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).