1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C12H11F3N4O — CID 47264322

IUPAC1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H11F3N4O/c1-19-7-10(6-16-19)18-11(20)17-9-4-2-3-8(5-9)12(13,14)15/h2-7H,1H3,(H2,17,18,20)
InChIKeyIOLZHKPORUGDAA-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.08
Rot. Bonds2

About 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 47264322) has the molecular formula C12H11F3N4O and a molecular weight of 284.24 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID47264322
Molecular FormulaC12H11F3N4O
Molecular Weight284.24 g/mol
Exact Mass284.09
IUPAC Name1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C12H11F3N4O/c1-19-7-10(6-16-19)18-11(20)17-9-4-2-3-8(5-9)12(13,14)15/h2-7H,1H3,(H2,17,18,20)
InChIKeyIOLZHKPORUGDAA-UHFFFAOYSA-N
XLogP3.08
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 159276710
1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449693
N-(1-methylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 32610322
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
4-[(1-methylpyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293574
1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide
CID 17381795
1-[3-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58917270
methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
CID 19449798
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449749
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162651152

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 47264322) is 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IOLZHKPORUGDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O/c1-19-7-10(6-16-19)18-11(20)17-9-4-2-3-8(5-9)12(13,14)15/h2-7H,1H3,(H2,17,18,20).
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 284.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 47264322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).