(2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide

C17H21N3O3 — CID 136586352

IUPAC(2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide
SMILESCc1ccc(-c2ccnn2C)cc1NC(=O)[C@H]1OCCO[C@H]1C
InChIInChI=1S/C17H21N3O3/c1-11-4-5-13(15-6-7-18-20(15)3)10-14(11)19-17(21)16-12(2)22-8-9-23-16/h4-7,10,12,16H,8-9H2,1-3H3,(H,19,21)/t12-,16-/m0/s1
InChIKeyZCZSYDRQMNWCKF-LRDDRELGSA-N
MW315.37 g/mol
LogP2.14
Rot. Bonds3

About (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide

(2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide (PubChem CID 136586352) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide
PubChem CID136586352
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide
SMILESCc1ccc(-c2ccnn2C)cc1NC(=O)[C@H]1OCCO[C@H]1C
InChIInChI=1S/C17H21N3O3/c1-11-4-5-13(15-6-7-18-20(15)3)10-14(11)19-17(21)16-12(2)22-8-9-23-16/h4-7,10,12,16H,8-9H2,1-3H3,(H,19,21)/t12-,16-/m0/s1
InChIKeyZCZSYDRQMNWCKF-LRDDRELGSA-N
XLogP2.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide (CID 136586352) is (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide is Cc1ccc(-c2ccnn2C)cc1NC(=O)[C@H]1OCCO[C@H]1C.
What is the InChIKey of (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is ZCZSYDRQMNWCKF-LRDDRELGSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-4-5-13(15-6-7-18-20(15)3)10-14(11)19-17(21)16-12(2)22-8-9-23-16/h4-7,10,12,16H,8-9H2,1-3H3,(H,19,21)/t12-,16-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide?
(2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 136586352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).