[1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate

C15H14F3N3O4 — CID 174634597

IUPAC[1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate
SMILESCc1cc(CC(Cc2cn[nH]c2C(F)(F)F)OC=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3N3O4/c1-9-4-10(2-3-13(9)21(23)24)5-12(25-8-22)6-11-7-19-20-14(11)15(16,17)18/h2-4,7-8,12H,5-6H2,1H3,(H,19,20)
InChIKeyTUALTGKOCSHFCH-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.97
Rot. Bonds7

About [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate

[1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate (PubChem CID 174634597) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate.

Molecular Properties

Compound Name[1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate
PubChem CID174634597
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name[1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate
SMILESCc1cc(CC(Cc2cn[nH]c2C(F)(F)F)OC=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14F3N3O4/c1-9-4-10(2-3-13(9)21(23)24)5-12(25-8-22)6-11-7-19-20-14(11)15(16,17)18/h2-4,7-8,12H,5-6H2,1H3,(H,19,20)
InChIKeyTUALTGKOCSHFCH-UHFFFAOYSA-N
XLogP2.97
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
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CID 54896383
[2-(4-nitro-1H-pyrazol-5-yl)-1-phenylethyl] formate
CID 174686649
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(4-fluoro-2-nitrophenyl)prop-2-enoate
CID 103599073
2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 67178203
2-(3-methyl-4-nitrophenyl)acetamide
CID 90937348
1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine
CID 89097762
1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
CID 174495048
4-[[4-nitro-3-(trifluoromethyl)anilino]methyl]-1H-pyrazol-5-amine
CID 79530445
N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline
CID 91454135
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
CID 63196886

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate?
The IUPAC name of [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate (CID 174634597) is [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate.
What is the SMILES notation for [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate?
The canonical SMILES for [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate is Cc1cc(CC(Cc2cn[nH]c2C(F)(F)F)OC=O)ccc1[N+](=O)[O-].
What is the InChIKey of [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate?
The InChIKey is TUALTGKOCSHFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-9-4-10(2-3-13(9)21(23)24)5-12(25-8-22)6-11-7-19-20-14(11)15(16,17)18/h2-4,7-8,12H,5-6H2,1H3,(H,19,20).
What are the key properties of [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate?
[1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate has a molecular weight of 357.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-4-nitrophenyl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl] formate is sourced from PubChem (CID 174634597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).