methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate

C21H18N2O3 — CID 10020512

IUPACmethyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate
SMILESC=CCOc1ccc2c(c1)Cc1c(-c3ccc(C(=O)OC)cc3)n[nH]c1-2
InChIInChI=1S/C21H18N2O3/c1-3-10-26-16-8-9-17-15(11-16)12-18-19(22-23-20(17)18)13-4-6-14(7-5-13)21(24)25-2/h3-9,11H,1,10,12H2,2H3,(H,22,23)
InChIKeyVBSMVTLMKMOUJG-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.00
Rot. Bonds5

About methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate

methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate (PubChem CID 10020512) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate
PubChem CID10020512
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Namemethyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate
SMILESC=CCOc1ccc2c(c1)Cc1c(-c3ccc(C(=O)OC)cc3)n[nH]c1-2
InChIInChI=1S/C21H18N2O3/c1-3-10-26-16-8-9-17-15(11-16)12-18-19(22-23-20(17)18)13-4-6-14(7-5-13)21(24)25-2/h3-9,11H,1,10,12H2,2H3,(H,22,23)
InChIKeyVBSMVTLMKMOUJG-UHFFFAOYSA-N
XLogP4.00
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate?
The IUPAC name of methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate (CID 10020512) is methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate.
What is the SMILES notation for methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate?
The canonical SMILES for methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate is C=CCOc1ccc2c(c1)Cc1c(-c3ccc(C(=O)OC)cc3)n[nH]c1-2.
What is the InChIKey of methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate?
The InChIKey is VBSMVTLMKMOUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-3-10-26-16-8-9-17-15(11-16)12-18-19(22-23-20(17)18)13-4-6-14(7-5-13)21(24)25-2/h3-9,11H,1,10,12H2,2H3,(H,22,23).
What are the key properties of methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate?
methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate has a molecular weight of 346.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-prop-2-enoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)benzoate is sourced from PubChem (CID 10020512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).