(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

C21H23N7O2 — CID 78836626

IUPAC(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C(/C(=O)N2CCN(c3ccncc3)CC2)n2nnnc2C)c1
InChIInChI=1S/C21H23N7O2/c1-16-23-24-25-28(16)20(15-17-4-3-5-19(14-17)30-2)21(29)27-12-10-26(11-13-27)18-6-8-22-9-7-18/h3-9,14-15H,10-13H2,1-2H3/b20-15-
InChIKeyHRZDNEPTDMSIHV-HKWRFOASSA-N
MW405.46 g/mol
LogP1.73
Rot. Bonds5

About (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one

(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 78836626) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID78836626
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C(/C(=O)N2CCN(c3ccncc3)CC2)n2nnnc2C)c1
InChIInChI=1S/C21H23N7O2/c1-16-23-24-25-28(16)20(15-17-4-3-5-19(14-17)30-2)21(29)27-12-10-26(11-13-27)18-6-8-22-9-7-18/h3-9,14-15H,10-13H2,1-2H3/b20-15-
InChIKeyHRZDNEPTDMSIHV-HKWRFOASSA-N
XLogP1.73
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78836555
(Z)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 78838813
(Z)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 167941423
(Z)-3-(3-methoxyphenyl)-N-methyl-2-(5-methyltetrazol-1-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78837046
phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155947022
(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
CID 78857771
(Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 25498858
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 78836954
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 67741897
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one (CID 78836626) is (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is COc1cccc(/C=C(/C(=O)N2CCN(c3ccncc3)CC2)n2nnnc2C)c1.
What is the InChIKey of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is HRZDNEPTDMSIHV-HKWRFOASSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-16-23-24-25-28(16)20(15-17-4-3-5-19(14-17)30-2)21(29)27-12-10-26(11-13-27)18-6-8-22-9-7-18/h3-9,14-15H,10-13H2,1-2H3/b20-15-.
What are the key properties of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one?
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 405.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 78836626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).