(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine

C15H17FN4O3 — CID 97332344

IUPAC(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
SMILESCOc1cc(N2CCC[C@H](n3cccn3)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17FN4O3/c1-23-15-9-13(12(16)8-14(15)20(21)22)18-6-2-4-11(10-18)19-7-3-5-17-19/h3,5,7-9,11H,2,4,6,10H2,1H3/t11-/m0/s1
InChIKeyPZPOGGMQCKSLGT-NSHDSACASA-N
MW320.32 g/mol
LogP2.78
Rot. Bonds4

About (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine

(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine (PubChem CID 97332344) has the molecular formula C15H17FN4O3 and a molecular weight of 320.32 g/mol. Its IUPAC name is (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine.

Molecular Properties

Compound Name(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
PubChem CID97332344
Molecular FormulaC15H17FN4O3
Molecular Weight320.32 g/mol
Exact Mass320.13
IUPAC Name(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine
SMILESCOc1cc(N2CCC[C@H](n3cccn3)C2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17FN4O3/c1-23-15-9-13(12(16)8-14(15)20(21)22)18-6-2-4-11(10-18)19-7-3-5-17-19/h3,5,7-9,11H,2,4,6,10H2,1H3/t11-/m0/s1
InChIKeyPZPOGGMQCKSLGT-NSHDSACASA-N
XLogP2.78
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 ≤ 52.78
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

1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450947
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133474527
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-4-amine
CID 107260420
1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine
CID 133275718
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-(1H-imidazol-2-yl)piperidine
CID 133448393
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 107260531

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine?
The IUPAC name of (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine (CID 97332344) is (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine.
What is the SMILES notation for (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine?
The canonical SMILES for (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine is COc1cc(N2CCC[C@H](n3cccn3)C2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine?
The InChIKey is PZPOGGMQCKSLGT-NSHDSACASA-N. The full InChI is InChI=1S/C15H17FN4O3/c1-23-15-9-13(12(16)8-14(15)20(21)22)18-6-2-4-11(10-18)19-7-3-5-17-19/h3,5,7-9,11H,2,4,6,10H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine?
(3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine has a molecular weight of 320.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-pyrazol-1-ylpiperidine is sourced from PubChem (CID 97332344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).