ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

C18H24N4O4 — CID 166939987

IUPACethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(C3CCOCC3)c2)nn2c1O[C@@H](C)CC2
InChIInChI=1S/C18H24N4O4/c1-3-25-18(23)15-16(20-21-7-4-12(2)26-17(15)21)13-10-19-22(11-13)14-5-8-24-9-6-14/h10-12,14H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyMRVVTPTYFJWACP-LBPRGKRZSA-N
MW360.41 g/mol
LogP2.45
Rot. Bonds4

About ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 166939987) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID166939987
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Nameethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(C3CCOCC3)c2)nn2c1O[C@@H](C)CC2
InChIInChI=1S/C18H24N4O4/c1-3-25-18(23)15-16(20-21-7-4-12(2)26-17(15)21)13-10-19-22(11-13)14-5-8-24-9-6-14/h10-12,14H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyMRVVTPTYFJWACP-LBPRGKRZSA-N
XLogP2.45
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 166939987) is ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(-c2cnn(C3CCOCC3)c2)nn2c1O[C@@H](C)CC2.
What is the InChIKey of ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is MRVVTPTYFJWACP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-3-25-18(23)15-16(20-21-7-4-12(2)26-17(15)21)13-10-19-22(11-13)14-5-8-24-9-6-14/h10-12,14H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 166939987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).