ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate

C19H20N4O3 — CID 146045185

IUPACethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(N2CCc3[nH]nc(-c4ccccc4)c3CC2)n1
InChIInChI=1S/C19H20N4O3/c1-2-25-18(24)16-12-26-19(20-16)23-10-8-14-15(9-11-23)21-22-17(14)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,22)
InChIKeyGKIVDTSMESHXKW-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.85
Rot. Bonds4

About ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate

ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate (PubChem CID 146045185) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate
PubChem CID146045185
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Nameethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(N2CCc3[nH]nc(-c4ccccc4)c3CC2)n1
InChIInChI=1S/C19H20N4O3/c1-2-25-18(24)16-12-26-19(20-16)23-10-8-14-15(9-11-23)21-22-17(14)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,22)
InChIKeyGKIVDTSMESHXKW-UHFFFAOYSA-N
XLogP2.85
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate (CID 146045185) is ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(N2CCc3[nH]nc(-c4ccccc4)c3CC2)n1.
What is the InChIKey of ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate?
The InChIKey is GKIVDTSMESHXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-2-25-18(24)16-12-26-19(20-16)23-10-8-14-15(9-11-23)21-22-17(14)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,22).
What are the key properties of ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate?
ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 146045185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).