4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole

C15H17FN4O3 — CID 133378926

IUPAC4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
SMILESCOc1cc(N2CCCC2c2cnn(C)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H17FN4O3/c1-18-9-10(8-17-18)12-4-3-5-19(12)13-7-15(23-2)11(16)6-14(13)20(21)22/h6-9,12H,3-5H2,1-2H3
InChIKeyZRPSDLSCGWKTMX-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.82
Rot. Bonds4

About 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole

4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole (PubChem CID 133378926) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
PubChem CID133378926
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
SMILESCOc1cc(N2CCCC2c2cnn(C)c2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H17FN4O3/c1-18-9-10(8-17-18)12-4-3-5-19(12)13-7-15(23-2)11(16)6-14(13)20(21)22/h6-9,12H,3-5H2,1-2H3
InChIKeyZRPSDLSCGWKTMX-UHFFFAOYSA-N
XLogP2.82
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
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-[1-(4-iodo-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 133280914
1-[4-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 86888194
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 115317049
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
CID 118141821
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
4-[(2S)-1-(4-fluoro-2-nitrophenyl)pyrrolidin-2-yl]pyridine
CID 125136131
1-(4-fluoro-5-methoxy-2-nitrophenyl)-4-pyridin-4-ylpiperazine
CID 75426080
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531
N-ethyl-1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidine-3-carboxamide
CID 133360505

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole?
The IUPAC name of 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole (CID 133378926) is 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole?
The canonical SMILES for 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole is COc1cc(N2CCCC2c2cnn(C)c2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole?
The InChIKey is ZRPSDLSCGWKTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-18-9-10(8-17-18)12-4-3-5-19(12)13-7-15(23-2)11(16)6-14(13)20(21)22/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole?
4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole has a molecular weight of 320.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-2-yl]-1-methylpyrazole is sourced from PubChem (CID 133378926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).