methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate

C14H13F3N4O3 — CID 19449798

IUPACmethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2cccc(C(F)(F)F)c2)cnn1C
InChIInChI=1S/C14H13F3N4O3/c1-21-11(12(22)24-2)10(7-18-21)20-13(23)19-9-5-3-4-8(6-9)14(15,16)17/h3-7H,1-2H3,(H2,19,20,23)
InChIKeyNQNGXJLPFLGGEV-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.87
Rot. Bonds3

About methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate

methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate (PubChem CID 19449798) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
PubChem CID19449798
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Namemethyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)Nc2cccc(C(F)(F)F)c2)cnn1C
InChIInChI=1S/C14H13F3N4O3/c1-21-11(12(22)24-2)10(7-18-21)20-13(23)19-9-5-3-4-8(6-9)14(15,16)17/h3-7H,1-2H3,(H2,19,20,23)
InChIKeyNQNGXJLPFLGGEV-UHFFFAOYSA-N
XLogP2.87
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxamide
CID 17381795
1-(1-methylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 47264322
1-[3-(4-fluoro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11654406
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19326759
1-[1-(methoxymethyl)pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19449693
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
4-[(3-chlorophenyl)carbamoylamino]-1-methylpyrazole-5-carboxylic acid
CID 19447892
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-(2,6-dimethoxy-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2741388
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate (CID 19449798) is methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)Nc2cccc(C(F)(F)F)c2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate?
The InChIKey is NQNGXJLPFLGGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-21-11(12(22)24-2)10(7-18-21)20-13(23)19-9-5-3-4-8(6-9)14(15,16)17/h3-7H,1-2H3,(H2,19,20,23).
What are the key properties of methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate?
methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate has a molecular weight of 342.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate is sourced from PubChem (CID 19449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).