ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

C18H23N3O3 — CID 167776732

IUPACethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CNc2cccc(-c3cn(C(C)C)nc3C)c2O1
InChIInChI=1S/C18H23N3O3/c1-5-23-18(22)16-9-19-15-8-6-7-13(17(15)24-16)14-10-21(11(2)3)20-12(14)4/h6-8,10-11,16,19H,5,9H2,1-4H3
InChIKeyCPSNRTYVFUVXMA-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.18
Rot. Bonds4

About ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (PubChem CID 167776732) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
PubChem CID167776732
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CNc2cccc(-c3cn(C(C)C)nc3C)c2O1
InChIInChI=1S/C18H23N3O3/c1-5-23-18(22)16-9-19-15-8-6-7-13(17(15)24-16)14-10-21(11(2)3)20-12(14)4/h6-8,10-11,16,19H,5,9H2,1-4H3
InChIKeyCPSNRTYVFUVXMA-UHFFFAOYSA-N
XLogP3.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

[7-(3-methyl-1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 56723421
8-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 167926580
ethyl 7-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 18788380
ethyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate;ethyl 3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 158675518
ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
CID 172907953
8-methyl-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 144994913
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 18788368
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495465
ethyl 4-hydroxyimino-2,3-dihydrochromene-2-carboxylate
CID 131869021

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (CID 167776732) is ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CNc2cccc(-c3cn(C(C)C)nc3C)c2O1.
What is the InChIKey of ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The InChIKey is CPSNRTYVFUVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-23-18(22)16-9-19-15-8-6-7-13(17(15)24-16)14-10-21(11(2)3)20-12(14)4/h6-8,10-11,16,19H,5,9H2,1-4H3.
What are the key properties of ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(3-methyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 167776732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).