6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C24H25N7O3 — CID 71681740

IUPAC6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCCn1cc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C24H25N7O3/c1-3-30-14-17(12-27-30)20-22-21(31(24(32)28-20)7-6-18-5-4-8-33-18)19-9-15(10-25-23(19)34-22)16-11-26-29(2)13-16/h9-14,18H,3-8H2,1-2H3
InChIKeyZSURMFSLVLIXJU-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.39
Rot. Bonds6

About 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 71681740) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID71681740
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCCn1cc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C24H25N7O3/c1-3-30-14-17(12-27-30)20-22-21(31(24(32)28-20)7-6-18-5-4-8-33-18)19-9-15(10-25-23(19)34-22)16-11-26-29(2)13-16/h9-14,18H,3-8H2,1-2H3
InChIKeyZSURMFSLVLIXJU-UHFFFAOYSA-N
XLogP3.39
TPSA105.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 71681740) is 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is CCn1cc(-c2nc(=O)n(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1.
What is the InChIKey of 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is ZSURMFSLVLIXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-3-30-14-17(12-27-30)20-22-21(31(24(32)28-20)7-6-18-5-4-8-33-18)19-9-15(10-25-23(19)34-22)16-11-26-29(2)13-16/h9-14,18H,3-8H2,1-2H3.
What are the key properties of 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 459.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylpyrazol-4-yl)-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 71681740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).