methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate

C14H14F3N3O2 — CID 118171121

IUPACmethyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(F)(F)F)c(N)c2C)cc1
InChIInChI=1S/C14H14F3N3O2/c1-8-11(18)12(14(15,16)17)19-20(8)7-9-3-5-10(6-4-9)13(21)22-2/h3-6H,7,18H2,1-2H3
InChIKeyZCKXRISSCWMSRV-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.63
Rot. Bonds3

About methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate

methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (PubChem CID 118171121) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
PubChem CID118171121
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(F)(F)F)c(N)c2C)cc1
InChIInChI=1S/C14H14F3N3O2/c1-8-11(18)12(14(15,16)17)19-20(8)7-9-3-5-10(6-4-9)13(21)22-2/h3-6H,7,18H2,1-2H3
InChIKeyZCKXRISSCWMSRV-UHFFFAOYSA-N
XLogP2.63
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
Methyl 4-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoate
CID 627975
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
4-(5-Methyl-3-trifluoromethyl-pyrazol-1-ylmethyl)-benzoic acid methyl ester
CID 889232
4-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}benzoic acid
CID 948672
dimethyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)terephthalate
CID 4575578
[(E)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 5703926
methyl 4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)benzoate
CID 25248692
methyl 4-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoate
CID 25248693
methyl 4-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoate
CID 25248694

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate (CID 118171121) is methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(C(F)(F)F)c(N)c2C)cc1.
What is the InChIKey of methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is ZCKXRISSCWMSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-8-11(18)12(14(15,16)17)19-20(8)7-9-3-5-10(6-4-9)13(21)22-2/h3-6H,7,18H2,1-2H3.
What are the key properties of methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate?
methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 313.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-amino-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 118171121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).