1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine

C12H11F3N4O2 — CID 103079896

IUPAC1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H11F3N4O2/c1-18-7-10(19(20)21)11(17-18)16-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyGTRJIQABXAFASZ-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.96
Rot. Bonds4

About 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine

1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine (PubChem CID 103079896) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine
PubChem CID103079896
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H11F3N4O2/c1-18-7-10(19(20)21)11(17-18)16-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyGTRJIQABXAFASZ-UHFFFAOYSA-N
XLogP2.96
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2,5-difluorophenyl)methyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079923
N-(1,3-benzodioxol-4-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079778
1-methyl-4-nitro-N-(2,2,3,3-tetrafluoropropyl)pyrazol-3-amine
CID 106293717
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835
1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine
CID 103080032
3-amino-1-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 169110325
1-methyl-4-nitro-N-(2-phenylsulfanylethyl)pyrazol-3-amine
CID 103079739
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
CID 103079787
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine
CID 106403084
2-[(1-methyl-4-nitropyrazol-3-yl)amino]-2-phenylethanol
CID 103079907

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine (CID 103079896) is 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine?
The InChIKey is GTRJIQABXAFASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-18-7-10(19(20)21)11(17-18)16-6-8-4-2-3-5-9(8)12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine?
1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine has a molecular weight of 300.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-amine is sourced from PubChem (CID 103079896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).