2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene

C22H29N5O4 — CID 153387183

IUPAC2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene
SMILESC=CC.CCn1nc(C)cc1C=O.CNc1nc2cc(C(=O)OC)cc3c2n1CCO3
InChIInChI=1S/C12H13N3O3.C7H10N2O.C3H6/c1-13-12-14-8-5-7(11(16)17-2)6-9-10(8)15(12)3-4-18-9;1-3-9-7(5-10)4-6(2)8-9;1-3-2/h5-6H,3-4H2,1-2H3,(H,13,14);4-5H,3H2,1-2H3;3H,1H2,2H3
InChIKeyDJFLJDFHWWIFIH-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.47
Rot. Bonds4

About 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene

2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene (PubChem CID 153387183) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene.

Molecular Properties

Compound Name2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene
PubChem CID153387183
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene
SMILESC=CC.CCn1nc(C)cc1C=O.CNc1nc2cc(C(=O)OC)cc3c2n1CCO3
InChIInChI=1S/C12H13N3O3.C7H10N2O.C3H6/c1-13-12-14-8-5-7(11(16)17-2)6-9-10(8)15(12)3-4-18-9;1-3-9-7(5-10)4-6(2)8-9;1-3-2/h5-6H,3-4H2,1-2H3,(H,13,14);4-5H,3H2,1-2H3;3H,1H2,2H3
InChIKeyDJFLJDFHWWIFIH-UHFFFAOYSA-N
XLogP3.47
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene?
The IUPAC name of 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene (CID 153387183) is 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene.
What is the SMILES notation for 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene?
The canonical SMILES for 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene is C=CC.CCn1nc(C)cc1C=O.CNc1nc2cc(C(=O)OC)cc3c2n1CCO3.
What is the InChIKey of 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene?
The InChIKey is DJFLJDFHWWIFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C7H10N2O.C3H6/c1-13-12-14-8-5-7(11(16)17-2)6-9-10(8)15(12)3-4-18-9;1-3-9-7(5-10)4-6(2)8-9;1-3-2/h5-6H,3-4H2,1-2H3,(H,13,14);4-5H,3H2,1-2H3;3H,1H2,2H3.
What are the key properties of 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene?
2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene has a molecular weight of 427.51 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene is sourced from PubChem (CID 153387183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).