(E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

C21H18N2O3 — CID 155547687

IUPAC(E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2[nH]nc3c2Cc2ccc(OC)cc2-3)cc1
InChIInChI=1S/C21H18N2O3/c1-25-15-6-3-13(4-7-15)20(24)10-9-19-18-11-14-5-8-16(26-2)12-17(14)21(18)23-22-19/h3-10,12H,11H2,1-2H3,(H,22,23)/b10-9+
InChIKeyHXZJXLPRCMJZGO-MDZDMXLPSA-N
MW346.39 g/mol
LogP3.89
Rot. Bonds5

About (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 155547687) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID155547687
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2[nH]nc3c2Cc2ccc(OC)cc2-3)cc1
InChIInChI=1S/C21H18N2O3/c1-25-15-6-3-13(4-7-15)20(24)10-9-19-18-11-14-5-8-16(26-2)12-17(14)21(18)23-22-19/h3-10,12H,11H2,1-2H3,(H,22,23)/b10-9+
InChIKeyHXZJXLPRCMJZGO-MDZDMXLPSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 155547687) is (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2[nH]nc3c2Cc2ccc(OC)cc2-3)cc1.
What is the InChIKey of (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HXZJXLPRCMJZGO-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-15-6-3-13(4-7-15)20(24)10-9-19-18-11-14-5-8-16(26-2)12-17(14)21(18)23-22-19/h3-10,12H,11H2,1-2H3,(H,22,23)/b10-9+.
What are the key properties of (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 346.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155547687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).