1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole

C12H10F3N3O2 — CID 115592846

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1c(Cn2ccc(C(F)(F)F)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N3O2/c1-8-9(3-2-4-10(8)18(19)20)7-17-6-5-11(16-17)12(13,14)15/h2-6H,7H2,1H3
InChIKeyLJHMGLZXRLKGOP-UHFFFAOYSA-N
MW285.23 g/mol
LogP3.17
Rot. Bonds3

About 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole

1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 115592846) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole
PubChem CID115592846
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1c(Cn2ccc(C(F)(F)F)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H10F3N3O2/c1-8-9(3-2-4-10(8)18(19)20)7-17-6-5-11(16-17)12(13,14)15/h2-6H,7H2,1H3
InChIKeyLJHMGLZXRLKGOP-UHFFFAOYSA-N
XLogP3.17
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
CID 79542688
1-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 52751123
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 116621365
6-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 71890702
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 115593678
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2-[2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetohydrazide
CID 115465587
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
CID 107349890
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
N-(4-methyl-2-nitrophenyl)-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496798

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole (CID 115592846) is 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole is Cc1c(Cn2ccc(C(F)(F)F)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is LJHMGLZXRLKGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-8-9(3-2-4-10(8)18(19)20)7-17-6-5-11(16-17)12(13,14)15/h2-6H,7H2,1H3.
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole?
1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 285.23 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 115592846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).