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

C18H24FN5O2 — CID 166058302

IUPAC1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine
SMILESCc1cccc(F)c1N1CCC(NC(C)c2nn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24FN5O2/c1-12-5-4-6-15(19)18(12)23-9-7-14(8-10-23)20-13(2)17-16(24(25)26)11-22(3)21-17/h4-6,11,13-14,20H,7-10H2,1-3H3
InChIKeyYSLNFQPIBGGDHK-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.10
Rot. Bonds5

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

1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine (PubChem CID 166058302) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine
PubChem CID166058302
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine
SMILESCc1cccc(F)c1N1CCC(NC(C)c2nn(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24FN5O2/c1-12-5-4-6-15(19)18(12)23-9-7-14(8-10-23)20-13(2)17-16(24(25)26)11-22(3)21-17/h4-6,11,13-14,20H,7-10H2,1-3H3
InChIKeyYSLNFQPIBGGDHK-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine?
The IUPAC name of 1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine (CID 166058302) is 1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine.
What is the SMILES notation for 1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine?
The canonical SMILES for 1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine is Cc1cccc(F)c1N1CCC(NC(C)c2nn(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine?
The InChIKey is YSLNFQPIBGGDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-12-5-4-6-15(19)18(12)23-9-7-14(8-10-23)20-13(2)17-16(24(25)26)11-22(3)21-17/h4-6,11,13-14,20H,7-10H2,1-3H3.
What are the key properties of 1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine?
1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine has a molecular weight of 361.42 g/mol, XLogP of 3.10, 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)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine is sourced from PubChem (CID 166058302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).