(E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C21H28N4O4 — CID 90506445

IUPAC(E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3c(C)n[nH]c3C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H28N4O4/c1-14-20(15(2)23-22-14)25-10-8-24(9-11-25)19(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13H,8-11H2,1-5H3,(H,22,23)/b7-6+
InChIKeyCRRKHDYXDNDRIA-VOTSOKGWSA-N
MW400.48 g/mol
LogP2.41
Rot. Bonds6

About (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 90506445) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID90506445
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(c3c(C)n[nH]c3C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H28N4O4/c1-14-20(15(2)23-22-14)25-10-8-24(9-11-25)19(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13H,8-11H2,1-5H3,(H,22,23)/b7-6+
InChIKeyCRRKHDYXDNDRIA-VOTSOKGWSA-N
XLogP2.41
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(E)-1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 122345414
2-(3,4-dimethoxyphenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506465
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 67706980
(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 121060149
1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 91939103
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171678586
(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117054934
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 170850226

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 90506445) is (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(c3c(C)n[nH]c3C)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is CRRKHDYXDNDRIA-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14-20(15(2)23-22-14)25-10-8-24(9-11-25)19(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13H,8-11H2,1-5H3,(H,22,23)/b7-6+.
What are the key properties of (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 400.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 90506445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).