4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole

C15H17FN4O2 — CID 133341896

IUPAC4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
SMILESCn1cc(CC2CCN(c3ccc([N+](=O)[O-])cc3F)C2)cn1
InChIInChI=1S/C15H17FN4O2/c1-18-9-12(8-17-18)6-11-4-5-19(10-11)15-3-2-13(20(21)22)7-14(15)16/h2-3,7-9,11H,4-6,10H2,1H3
InChIKeyKHKCWVATHMCFPS-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.54
Rot. Bonds4

About 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole

4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole (PubChem CID 133341896) has the molecular formula C15H17FN4O2 and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
PubChem CID133341896
Molecular FormulaC15H17FN4O2
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC Name4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
SMILESCn1cc(CC2CCN(c3ccc([N+](=O)[O-])cc3F)C2)cn1
InChIInChI=1S/C15H17FN4O2/c1-18-9-12(8-17-18)6-11-4-5-19(10-11)15-3-2-13(20(21)22)7-14(15)16/h2-3,7-9,11H,4-6,10H2,1H3
InChIKeyKHKCWVATHMCFPS-UHFFFAOYSA-N
XLogP2.54
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine
CID 133341964
1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole
CID 133341878
[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133341758
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
CID 176705419
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
8-fluoro-2-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]quinoline
CID 133368525
3-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)benzonitrile
CID 133485116
1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111565334
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole (CID 133341896) is 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole is Cn1cc(CC2CCN(c3ccc([N+](=O)[O-])cc3F)C2)cn1.
What is the InChIKey of 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole?
The InChIKey is KHKCWVATHMCFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2/c1-18-9-12(8-17-18)6-11-4-5-19(10-11)15-3-2-13(20(21)22)7-14(15)16/h2-3,7-9,11H,4-6,10H2,1H3.
What are the key properties of 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole?
4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole has a molecular weight of 304.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 133341896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).