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

C17H22FN5O2 — CID 166058329

IUPAC1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCc1cccc(F)c1N1CCC(C)(NCc2cn(C)nc2[N+](=O)[O-])C1
InChIInChI=1S/C17H22FN5O2/c1-12-5-4-6-14(18)15(12)22-8-7-17(2,11-22)19-9-13-10-21(3)20-16(13)23(24)25/h4-6,10,19H,7-9,11H2,1-3H3
InChIKeyRSMNOILKVVSUCC-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.53
Rot. Bonds5

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

1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine (PubChem CID 166058329) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine
PubChem CID166058329
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCc1cccc(F)c1N1CCC(C)(NCc2cn(C)nc2[N+](=O)[O-])C1
InChIInChI=1S/C17H22FN5O2/c1-12-5-4-6-14(18)15(12)22-8-7-17(2,11-22)19-9-13-10-21(3)20-16(13)23(24)25/h4-6,10,19H,7-9,11H2,1-3H3
InChIKeyRSMNOILKVVSUCC-UHFFFAOYSA-N
XLogP2.53
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.53
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'}

Analyze 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine (CID 166058329) is 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine is Cc1cccc(F)c1N1CCC(C)(NCc2cn(C)nc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine?
The InChIKey is RSMNOILKVVSUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-12-5-4-6-14(18)15(12)22-8-7-17(2,11-22)19-9-13-10-21(3)20-16(13)23(24)25/h4-6,10,19H,7-9,11H2,1-3H3.
What are the key properties of 1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine?
1-(2-fluoro-6-methylphenyl)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine has a molecular weight of 347.39 g/mol, XLogP of 2.53, 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)-3-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 166058329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).