6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

C17H20N4O3 — CID 42533149

IUPAC6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC1=C(C(=O)N[C@@H](C)c2cnn(-c3ccccn3)c2C)OCCO1
InChIInChI=1S/C17H20N4O3/c1-11(20-17(22)16-13(3)23-8-9-24-16)14-10-19-21(12(14)2)15-6-4-5-7-18-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyNOBMTMSEMFRLHO-NSHDSACASA-N
MW328.37 g/mol
LogP2.03
Rot. Bonds4

About 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide

6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (PubChem CID 42533149) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
PubChem CID42533149
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
SMILESCC1=C(C(=O)N[C@@H](C)c2cnn(-c3ccccn3)c2C)OCCO1
InChIInChI=1S/C17H20N4O3/c1-11(20-17(22)16-13(3)23-8-9-24-16)14-10-19-21(12(14)2)15-6-4-5-7-18-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyNOBMTMSEMFRLHO-NSHDSACASA-N
XLogP2.03
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The IUPAC name of 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide (CID 42533149) is 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The canonical SMILES for 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is CC1=C(C(=O)N[C@@H](C)c2cnn(-c3ccccn3)c2C)OCCO1.
What is the InChIKey of 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
The InChIKey is NOBMTMSEMFRLHO-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11(20-17(22)16-13(3)23-8-9-24-16)14-10-19-21(12(14)2)15-6-4-5-7-18-15/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)/t11-/m0/s1.
What are the key properties of 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide?
6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[(1S)-1-(5-methyl-1-pyridin-2-ylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide is sourced from PubChem (CID 42533149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).