5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

C16H16FN3O4 — CID 136586669

IUPAC5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NC[C@@H]1CCO[C@H]1c1cn[nH]c1)c1c(F)ccc2c1OCO2
InChIInChI=1S/C16H16FN3O4/c17-11-1-2-12-15(24-8-23-12)13(11)16(21)18-5-9-3-4-22-14(9)10-6-19-20-7-10/h1-2,6-7,9,14H,3-5,8H2,(H,18,21)(H,19,20)/t9-,14+/m0/s1
InChIKeyWPYGNBYPIAQENF-LKFCYVNXSA-N
MW333.32 g/mol
LogP1.79
Rot. Bonds4

About 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide

5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 136586669) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID136586669
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC Name5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESO=C(NC[C@@H]1CCO[C@H]1c1cn[nH]c1)c1c(F)ccc2c1OCO2
InChIInChI=1S/C16H16FN3O4/c17-11-1-2-12-15(24-8-23-12)13(11)16(21)18-5-9-3-4-22-14(9)10-6-19-20-7-10/h1-2,6-7,9,14H,3-5,8H2,(H,18,21)(H,19,20)/t9-,14+/m0/s1
InChIKeyWPYGNBYPIAQENF-LKFCYVNXSA-N
XLogP1.79
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide with MolForge

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Related Compounds

7-fluoro-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]quinoxaline-6-carboxamide
CID 154801586
3-fluoro-4-methoxy-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]benzamide
CID 154798360
3-bromo-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyridine-4-carboxamide
CID 154799222
2-ethyl-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrrole-3-carboxamide
CID 167843966
4-cyclopropyl-2-methyl-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrimidine-5-carboxamide
CID 166246892
4,5-dimethyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1H-pyrazole-3-carboxamide
CID 154762252
3-bromo-1-methyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazole-5-carboxamide
CID 154762230
5,7-dimethyl-N-[[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 154762232
N-[(2-fluoro-3-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 167790675
1-cyclobutyl-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methyl]pyrazole-4-carboxamide
CID 136586699
3-fluoro-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]pyridine-4-carboxamide
CID 129002144
N-[(4-chloro-2-methylphenyl)methyl]-1-[(2S,3R)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761589

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 136586669) is 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide is O=C(NC[C@@H]1CCO[C@H]1c1cn[nH]c1)c1c(F)ccc2c1OCO2.
What is the InChIKey of 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is WPYGNBYPIAQENF-LKFCYVNXSA-N. The full InChI is InChI=1S/C16H16FN3O4/c17-11-1-2-12-15(24-8-23-12)13(11)16(21)18-5-9-3-4-22-14(9)10-6-19-20-7-10/h1-2,6-7,9,14H,3-5,8H2,(H,18,21)(H,19,20)/t9-,14+/m0/s1.
What are the key properties of 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide?
5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 333.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[(2R,3S)-2-(1H-pyrazol-4-yl)oxolan-3-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 136586669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).