2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone

C19H25FN2O4 — CID 167321200

IUPAC2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
SMILESCCOC(OCC)(OCC)C(=O)c1c(F)cnn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H25FN2O4/c1-5-24-19(25-6-2,26-7-3)18(23)17-16(20)13-21-22(17)14(4)15-11-9-8-10-12-15/h8-14H,5-7H2,1-4H3/t14-/m1/s1
InChIKeyNRJQROQAJWDKFT-CQSZACIVSA-N
MW364.42 g/mol
LogP3.58
Rot. Bonds10

About 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone

2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone (PubChem CID 167321200) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
PubChem CID167321200
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Name2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
SMILESCCOC(OCC)(OCC)C(=O)c1c(F)cnn1[C@H](C)c1ccccc1
InChIInChI=1S/C19H25FN2O4/c1-5-24-19(25-6-2,26-7-3)18(23)17-16(20)13-21-22(17)14(4)15-11-9-8-10-12-15/h8-14H,5-7H2,1-4H3/t14-/m1/s1
InChIKeyNRJQROQAJWDKFT-CQSZACIVSA-N
XLogP3.58
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561
1-[3,4-difluoro-1-[(1R)-1-phenylethyl]pyrrol-2-yl]-2,2-diethoxy-2-methoxyethanone
CID 167321523
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2-ethoxy-2,2-dimethoxyethanone
CID 167321392
thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321596
(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321363
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
ethyl 1-(1-phenylethyl)-5-propan-2-yltriazole-4-carboxylate
CID 103105215
but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321193
4-methyl-1-(1-phenylethyl)pyrazol-5-amine
CID 43148081
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
N-(2,2,2-triethoxy-1-phenylethyl)acetamide
CID 10968440

Frequently Asked Questions

What is the IUPAC name of 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone?
The IUPAC name of 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone (CID 167321200) is 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone.
What is the SMILES notation for 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone?
The canonical SMILES for 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone is CCOC(OCC)(OCC)C(=O)c1c(F)cnn1[C@H](C)c1ccccc1.
What is the InChIKey of 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone?
The InChIKey is NRJQROQAJWDKFT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-5-24-19(25-6-2,26-7-3)18(23)17-16(20)13-21-22(17)14(4)15-11-9-8-10-12-15/h8-14H,5-7H2,1-4H3/t14-/m1/s1.
What are the key properties of 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone?
2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone has a molecular weight of 364.42 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone is sourced from PubChem (CID 167321200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).