N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

C12H11F3N4O2 — CID 82873869

IUPACN-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCn1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11F3N4O2/c1-18-5-4-9(17-18)7-16-10-3-2-8(12(13,14)15)6-11(10)19(20)21/h2-6,16H,7H2,1H3
InChIKeyZOLQGUSWDNEMTB-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.96
Rot. Bonds4

About N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 82873869) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID82873869
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC NameN-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCn1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11F3N4O2/c1-18-5-4-9(17-18)7-16-10-3-2-8(12(13,14)15)6-11(10)19(20)21/h2-6,16H,7H2,1H3
InChIKeyZOLQGUSWDNEMTB-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

4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 82873361
3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873420
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
1,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 133423152
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 82873869) is N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is Cn1ccc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is ZOLQGUSWDNEMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-18-5-4-9(17-18)7-16-10-3-2-8(12(13,14)15)6-11(10)19(20)21/h2-6,16H,7H2,1H3.
What are the key properties of N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline 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 N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 82873869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).