1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole

C14H15FN4O2 — CID 155712463

IUPAC1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole
SMILESCN1CC(F)(C(c2ccccc2)n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C14H15FN4O2/c1-17-9-14(15,10-17)13(11-5-3-2-4-6-11)18-8-12(7-16-18)19(20)21/h2-8,13H,9-10H2,1H3
InChIKeyZYGAEDONQHCXGA-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.03
Rot. Bonds4

About 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole

1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole (PubChem CID 155712463) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole
PubChem CID155712463
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC Name1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole
SMILESCN1CC(F)(C(c2ccccc2)n2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C14H15FN4O2/c1-17-9-14(15,10-17)13(11-5-3-2-4-6-11)18-8-12(7-16-18)19(20)21/h2-8,13H,9-10H2,1H3
InChIKeyZYGAEDONQHCXGA-UHFFFAOYSA-N
XLogP2.03
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole
CID 90037285
1-(3-bromo-2-phenylpropyl)-4-nitropyrazole
CID 65014693
tert-butyl formate;6-[(4-nitropyrazol-1-yl)-phenylmethyl]-4-thia-1-azabicyclo[3.1.0]hexane
CID 174757372
4-nitro-1-phenylpyrazole
CID 2755894
(2R)-2-(4-nitropyrazol-1-yl)butanoic acid
CID 7017284
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
4-nitro-1-(2-phenylpropan-2-yl)pyrazole
CID 71259543
(2R)-2-(difluoromethyl)-4-(4-nitropyrazol-1-yl)-1-[(1R)-1-phenylethyl]piperidine
CID 118280676
(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 97340692
N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35015141
2-(4-nitropyrazol-1-yl)butanamide
CID 62901815
1-(4-chlorophenyl)-2-(4-nitropyrazol-1-yl)propan-1-one
CID 62017114

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole?
The IUPAC name of 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole (CID 155712463) is 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole.
What is the SMILES notation for 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole?
The canonical SMILES for 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole is CN1CC(F)(C(c2ccccc2)n2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole?
The InChIKey is ZYGAEDONQHCXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-17-9-14(15,10-17)13(11-5-3-2-4-6-11)18-8-12(7-16-18)19(20)21/h2-8,13H,9-10H2,1H3.
What are the key properties of 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole?
1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole has a molecular weight of 290.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-1-methylazetidin-3-yl)-phenylmethyl]-4-nitropyrazole is sourced from PubChem (CID 155712463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).