(2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide

C17H20FN3O2 — CID 129400162

IUPAC(2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2CCCO[C@H]2C)cnn1-c1ccccc1F
InChIInChI=1S/C17H20FN3O2/c1-11-15(20-17(22)13-6-5-9-23-12(13)2)10-19-21(11)16-8-4-3-7-14(16)18/h3-4,7-8,10,12-13H,5-6,9H2,1-2H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyVVMMETUQNCMVNP-STQMWFEESA-N
MW317.36 g/mol
LogP3.07
Rot. Bonds3

About (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide

(2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide (PubChem CID 129400162) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide
PubChem CID129400162
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name(2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2CCCO[C@H]2C)cnn1-c1ccccc1F
InChIInChI=1S/C17H20FN3O2/c1-11-15(20-17(22)13-6-5-9-23-12(13)2)10-19-21(11)16-8-4-3-7-14(16)18/h3-4,7-8,10,12-13H,5-6,9H2,1-2H3,(H,20,22)/t12-,13-/m0/s1
InChIKeyVVMMETUQNCMVNP-STQMWFEESA-N
XLogP3.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide (CID 129400162) is (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide is Cc1c(NC(=O)[C@H]2CCCO[C@H]2C)cnn1-c1ccccc1F.
What is the InChIKey of (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide?
The InChIKey is VVMMETUQNCMVNP-STQMWFEESA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11-15(20-17(22)13-6-5-9-23-12(13)2)10-19-21(11)16-8-4-3-7-14(16)18/h3-4,7-8,10,12-13H,5-6,9H2,1-2H3,(H,20,22)/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide?
(2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]-2-methyloxane-3-carboxamide is sourced from PubChem (CID 129400162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).