(2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide

C22H22FN3O2 — CID 128966930

IUPAC(2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide
SMILESCc1c(F)cccc1NC(=O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H22FN3O2/c1-15-19(23)8-5-9-20(15)25-22(27)18-10-11-28-21(18)17-12-24-26(14-17)13-16-6-3-2-4-7-16/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,25,27)/t18-,21+/m0/s1
InChIKeyCDWFWHMQXXDVAQ-GHTZIAJQSA-N
MW379.44 g/mol
LogP4.10
Rot. Bonds5

About (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide

(2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide (PubChem CID 128966930) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide
PubChem CID128966930
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name(2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide
SMILESCc1c(F)cccc1NC(=O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H22FN3O2/c1-15-19(23)8-5-9-20(15)25-22(27)18-10-11-28-21(18)17-12-24-26(14-17)13-16-6-3-2-4-7-16/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,25,27)/t18-,21+/m0/s1
InChIKeyCDWFWHMQXXDVAQ-GHTZIAJQSA-N
XLogP4.10
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide (CID 128966930) is (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide is Cc1c(F)cccc1NC(=O)[C@H]1CCO[C@@H]1c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide?
The InChIKey is CDWFWHMQXXDVAQ-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-15-19(23)8-5-9-20(15)25-22(27)18-10-11-28-21(18)17-12-24-26(14-17)13-16-6-3-2-4-7-16/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,25,27)/t18-,21+/m0/s1.
What are the key properties of (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide?
(2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-benzylpyrazol-4-yl)-N-(3-fluoro-2-methylphenyl)oxolane-3-carboxamide is sourced from PubChem (CID 128966930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).