methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate

C19H21N3O2 — CID 144647373

IUPACmethyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate
SMILESC/C=C(/C#Cc1cc(C(=O)OC)ccc1C)N1N=CC=CC1(C)N
InChIInChI=1S/C19H21N3O2/c1-5-17(22-19(3,20)11-6-12-21-22)10-9-15-13-16(18(23)24-4)8-7-14(15)2/h5-8,11-13H,20H2,1-4H3/b17-5-
InChIKeyZFZGVRMNAJDOMZ-ZWSORDCHSA-N
MW323.40 g/mol
LogP2.57
Rot. Bonds2

About methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate

methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate (PubChem CID 144647373) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate
PubChem CID144647373
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Namemethyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate
SMILESC/C=C(/C#Cc1cc(C(=O)OC)ccc1C)N1N=CC=CC1(C)N
InChIInChI=1S/C19H21N3O2/c1-5-17(22-19(3,20)11-6-12-21-22)10-9-15-13-16(18(23)24-4)8-7-14(15)2/h5-8,11-13H,20H2,1-4H3/b17-5-
InChIKeyZFZGVRMNAJDOMZ-ZWSORDCHSA-N
XLogP2.57
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate with MolForge

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Related Compounds

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methyl 3-(methoxycarbonylamino)-4-methylbenzoate
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methyl 4-methyl-3-(2-methylpropanoyl)benzoate
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methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate
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methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
CID 122411621
methyl 3-methyl-4-(2-phenylethynyl)benzoate
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CID 22287213

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate?
The IUPAC name of methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate (CID 144647373) is methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate is C/C=C(/C#Cc1cc(C(=O)OC)ccc1C)N1N=CC=CC1(C)N.
What is the InChIKey of methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate?
The InChIKey is ZFZGVRMNAJDOMZ-ZWSORDCHSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-5-17(22-19(3,20)11-6-12-21-22)10-9-15-13-16(18(23)24-4)8-7-14(15)2/h5-8,11-13H,20H2,1-4H3/b17-5-.
What are the key properties of methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate?
methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate has a molecular weight of 323.40 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-3-(6-amino-6-methylpyridazin-1-yl)pent-3-en-1-ynyl]-4-methylbenzoate is sourced from PubChem (CID 144647373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).