1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine

C18H24FN5O2 — CID 166058384

IUPAC1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine
SMILESCc1cccc(F)c1N1CCC(C)(NCc2cn(C)nc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24FN5O2/c1-13-5-4-6-15(19)16(13)23-9-7-18(2,8-10-23)20-11-14-12-22(3)21-17(14)24(25)26/h4-6,12,20H,7-11H2,1-3H3
InChIKeyWFEOPSQILRXUCI-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.92
Rot. Bonds5

About 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine

1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine (PubChem CID 166058384) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine
PubChem CID166058384
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine
SMILESCc1cccc(F)c1N1CCC(C)(NCc2cn(C)nc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24FN5O2/c1-13-5-4-6-15(19)16(13)23-9-7-18(2,8-10-23)20-11-14-12-22(3)21-17(14)24(25)26/h4-6,12,20H,7-11H2,1-3H3
InChIKeyWFEOPSQILRXUCI-UHFFFAOYSA-N
XLogP2.92
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-(2-Fluoro-4-nitrophenyl)pyrazol-1-yl]piperidine
CID 147995938
1-(2-fluoro-6-methylphenyl)-N-[[3-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 155573416
N-[[3-amino-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine
CID 155573419
N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)piperidin-3-amine
CID 166058232
4-[[[(3R)-1-(2-fluoro-6-methylphenyl)pyrrolidin-3-yl]amino]methyl]-1-methylpyrazol-3-amine
CID 166058243
4-[[[1-(2-Fluoro-6-methylphenyl)-3-methylpyrrolidin-3-yl]amino]methyl]-1-methylpyrazol-3-amine
CID 166058291
1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine
CID 166058302
1-(2-fluoro-6-methylphenyl)-N-[(1-methyl-4-nitropyrazol-3-yl)methyl]piperidin-4-amine
CID 166058324
1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine
CID 166058329
N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)azepan-4-amine
CID 166058333
4-[[[1-(2-Fluoro-6-methylphenyl)azetidin-3-yl]amino]methyl]-1-methylpyrazol-3-amine
CID 166058369
N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-fluoro-6-methylphenyl)piperidin-4-amine
CID 166058373

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine?
The IUPAC name of 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine (CID 166058384) is 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine?
The canonical SMILES for 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine is Cc1cccc(F)c1N1CCC(C)(NCc2cn(C)nc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine?
The InChIKey is WFEOPSQILRXUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-13-5-4-6-15(19)16(13)23-9-7-18(2,8-10-23)20-11-14-12-22(3)21-17(14)24(25)26/h4-6,12,20H,7-11H2,1-3H3.
What are the key properties of 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine?
1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine has a molecular weight of 361.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 166058384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).