(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C22H25N7O2 — CID 78836555

IUPAC(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(/C=C(/C(=O)N2CCN(Cc3ccncc3)CC2)n2nnnc2C)c1
InChIInChI=1S/C22H25N7O2/c1-17-24-25-26-29(17)21(15-19-4-3-5-20(14-19)31-2)22(30)28-12-10-27(11-13-28)16-18-6-8-23-9-7-18/h3-9,14-15H,10-13,16H2,1-2H3/b21-15-
InChIKeyGENIQBAVPMZMFF-QNGOZBTKSA-N
MW419.49 g/mol
LogP1.73
Rot. Bonds6

About (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 78836555) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID78836555
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(/C=C(/C(=O)N2CCN(Cc3ccncc3)CC2)n2nnnc2C)c1
InChIInChI=1S/C22H25N7O2/c1-17-24-25-26-29(17)21(15-19-4-3-5-20(14-19)31-2)22(30)28-12-10-27(11-13-28)16-18-6-8-23-9-7-18/h3-9,14-15H,10-13,16H2,1-2H3/b21-15-
InChIKeyGENIQBAVPMZMFF-QNGOZBTKSA-N
XLogP1.73
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
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)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-en-1-one
CID 78838813
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 78836626
(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
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 67741897
(Z)-N-benzyl-N-(2-hydroxyethyl)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enamide
CID 78857771
phenanthridin-6-ylmethyl (E)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155947022
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856193
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 78836954
(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
(E)-3-(3-phenoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9226660

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 78836555) is (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-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-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one is COc1cccc(/C=C(/C(=O)N2CCN(Cc3ccncc3)CC2)n2nnnc2C)c1.
What is the InChIKey of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GENIQBAVPMZMFF-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-17-24-25-26-29(17)21(15-19-4-3-5-20(14-19)31-2)22(30)28-12-10-27(11-13-28)16-18-6-8-23-9-7-18/h3-9,14-15H,10-13,16H2,1-2H3/b21-15-.
What are the key properties of (Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(Z)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 419.49 g/mol, XLogP of 1.73, 6 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-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78836555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).