4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline

C11H11FN4O2 — CID 166273257

IUPAC4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline
SMILESCn1cc([N+](=O)[O-])c(CNc2ccc(F)cc2)n1
InChIInChI=1S/C11H11FN4O2/c1-15-7-11(16(17)18)10(14-15)6-13-9-4-2-8(12)3-5-9/h2-5,7,13H,6H2,1H3
InChIKeyRVPPFFWRDDOIEB-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.08
Rot. Bonds4

About 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline

4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline (PubChem CID 166273257) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline
PubChem CID166273257
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline
SMILESCn1cc([N+](=O)[O-])c(CNc2ccc(F)cc2)n1
InChIInChI=1S/C11H11FN4O2/c1-15-7-11(16(17)18)10(14-15)6-13-9-4-2-8(12)3-5-9/h2-5,7,13H,6H2,1H3
InChIKeyRVPPFFWRDDOIEB-UHFFFAOYSA-N
XLogP2.08
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.08
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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
N-[(2,5-difluorophenyl)methyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079923
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 69215565
N-tert-butyl-N-[(4-fluorophenyl)methyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 122145935
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
4-N-(1-methyl-4-nitropyrazol-3-yl)benzene-1,4-diamine
CID 103079512
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 107462425
3-(2-bromo-5-fluorophenyl)-1-methyl-4-nitropyrazole
CID 157037435

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline?
The IUPAC name of 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline (CID 166273257) is 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline is Cn1cc([N+](=O)[O-])c(CNc2ccc(F)cc2)n1.
What is the InChIKey of 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline?
The InChIKey is RVPPFFWRDDOIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-15-7-11(16(17)18)10(14-15)6-13-9-4-2-8(12)3-5-9/h2-5,7,13H,6H2,1H3.
What are the key properties of 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline?
4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline has a molecular weight of 250.23 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 166273257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).