methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate

C17H19N3O4 — CID 71808480

IUPACmethyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2nn(C)c3c2COCC3)cc1
InChIInChI=1S/C17H19N3O4/c1-20-15-7-8-24-10-13(15)14(19-20)9-18-16(21)11-3-5-12(6-4-11)17(22)23-2/h3-6H,7-10H2,1-2H3,(H,18,21)
InChIKeyCDAHWTKQTPFQMA-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.21
Rot. Bonds4

About methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate

methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate (PubChem CID 71808480) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate
PubChem CID71808480
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCc2nn(C)c3c2COCC3)cc1
InChIInChI=1S/C17H19N3O4/c1-20-15-7-8-24-10-13(15)14(19-20)9-18-16(21)11-3-5-12(6-4-11)17(22)23-2/h3-6H,7-10H2,1-2H3,(H,18,21)
InChIKeyCDAHWTKQTPFQMA-UHFFFAOYSA-N
XLogP1.21
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate (CID 71808480) is methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCc2nn(C)c3c2COCC3)cc1.
What is the InChIKey of methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate?
The InChIKey is CDAHWTKQTPFQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-20-15-7-8-24-10-13(15)14(19-20)9-18-16(21)11-3-5-12(6-4-11)17(22)23-2/h3-6H,7-10H2,1-2H3,(H,18,21).
What are the key properties of methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate?
methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate has a molecular weight of 329.36 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl)methylcarbamoyl]benzoate is sourced from PubChem (CID 71808480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).