3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide

C18H20FN3O3 — CID 126800394

IUPAC3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)N[C@H]2CCO[C@@H]2c2ccnn2C)ccc1F
InChIInChI=1S/C18H20FN3O3/c1-22-15(7-9-20-22)18-14(8-10-25-18)21-17(23)6-4-12-3-5-13(19)16(11-12)24-2/h3-7,9,11,14,18H,8,10H2,1-2H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyVSIMJTIYGSGOQD-KSSFIOAISA-N
MW345.37 g/mol
LogP2.23
Rot. Bonds5

About 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide

3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide (PubChem CID 126800394) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide
PubChem CID126800394
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)N[C@H]2CCO[C@@H]2c2ccnn2C)ccc1F
InChIInChI=1S/C18H20FN3O3/c1-22-15(7-9-20-22)18-14(8-10-25-18)21-17(23)6-4-12-3-5-13(19)16(11-12)24-2/h3-7,9,11,14,18H,8,10H2,1-2H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyVSIMJTIYGSGOQD-KSSFIOAISA-N
XLogP2.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
ethyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]oxane-2-carboxylate
CID 70460623
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109873
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate
CID 67752639
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
6-methyl-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]pyridine-2-carboxamide
CID 128986477
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 75388391
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 84590042
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67845545
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide (CID 126800394) is 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide is COc1cc(C=CC(=O)N[C@H]2CCO[C@@H]2c2ccnn2C)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide?
The InChIKey is VSIMJTIYGSGOQD-KSSFIOAISA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-22-15(7-9-20-22)18-14(8-10-25-18)21-17(23)6-4-12-3-5-13(19)16(11-12)24-2/h3-7,9,11,14,18H,8,10H2,1-2H3,(H,21,23)/t14-,18-/m0/s1.
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide?
3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide has a molecular weight of 345.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-N-[(2S,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 126800394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).