(3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide

C17H21N3O2 — CID 124847339

IUPAC(3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide
SMILESCc1ccc(-c2ccnn2C)cc1NC(=O)[C@H]1CCCOC1
InChIInChI=1S/C17H21N3O2/c1-12-5-6-13(16-7-8-18-20(16)2)10-15(12)19-17(21)14-4-3-9-22-11-14/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyKPDQABDKMPIFCK-AWEZNQCLSA-N
MW299.37 g/mol
LogP2.76
Rot. Bonds3

About (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide

(3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide (PubChem CID 124847339) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide
PubChem CID124847339
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide
SMILESCc1ccc(-c2ccnn2C)cc1NC(=O)[C@H]1CCCOC1
InChIInChI=1S/C17H21N3O2/c1-12-5-6-13(16-7-8-18-20(16)2)10-15(12)19-17(21)14-4-3-9-22-11-14/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyKPDQABDKMPIFCK-AWEZNQCLSA-N
XLogP2.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide?
The IUPAC name of (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide (CID 124847339) is (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide?
The canonical SMILES for (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide is Cc1ccc(-c2ccnn2C)cc1NC(=O)[C@H]1CCCOC1.
What is the InChIKey of (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide?
The InChIKey is KPDQABDKMPIFCK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-5-6-13(16-7-8-18-20(16)2)10-15(12)19-17(21)14-4-3-9-22-11-14/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide?
(3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]oxane-3-carboxamide is sourced from PubChem (CID 124847339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).