tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate

C17H22FN3O3 — CID 123376612

IUPACtert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(=O)n(Cc2ccccc2F)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FN3O3/c1-17(2,3)24-16(23)20(4)11-13-9-15(22)21(19-13)10-12-7-5-6-8-14(12)18/h5-9,19H,10-11H2,1-4H3
InChIKeyLFHIUGCPJKWFNP-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate (PubChem CID 123376612) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate
PubChem CID123376612
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Nametert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(=O)n(Cc2ccccc2F)[nH]1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FN3O3/c1-17(2,3)24-16(23)20(4)11-13-9-15(22)21(19-13)10-12-7-5-6-8-14(12)18/h5-9,19H,10-11H2,1-4H3
InChIKeyLFHIUGCPJKWFNP-UHFFFAOYSA-N
XLogP2.73
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate (CID 123376612) is tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate is CN(Cc1cc(=O)n(Cc2ccccc2F)[nH]1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate?
The InChIKey is LFHIUGCPJKWFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-17(2,3)24-16(23)20(4)11-13-9-15(22)21(19-13)10-12-7-5-6-8-14(12)18/h5-9,19H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate has a molecular weight of 335.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[(2-fluorophenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 123376612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).