1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C22H30N4O4S — CID 71843459

IUPAC1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-16(2)26-18(4)22(17(3)23-26)31(28,29)25-14-12-24(13-15-25)21(27)11-8-19-6-9-20(30-5)10-7-19/h6-11,16H,12-15H2,1-5H3
InChIKeyVWIJMSFHXARFNS-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.64
Rot. Bonds6

About 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 71843459) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID71843459
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc1
InChIInChI=1S/C22H30N4O4S/c1-16(2)26-18(4)22(17(3)23-26)31(28,29)25-14-12-24(13-15-25)21(27)11-8-19-6-9-20(30-5)10-7-19/h6-11,16H,12-15H2,1-5H3
InChIKeyVWIJMSFHXARFNS-UHFFFAOYSA-N
XLogP2.64
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 53078983
3-(3,4-dimethoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71843475
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 53078979
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 53079051
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 27912646
(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 71795067
1-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 53078931
[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(1H-indol-6-yl)methanone
CID 53000039
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 71843459) is 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3c(C)nn(C(C)C)c3C)CC2)cc1.
What is the InChIKey of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is VWIJMSFHXARFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-16(2)26-18(4)22(17(3)23-26)31(28,29)25-14-12-24(13-15-25)21(27)11-8-19-6-9-20(30-5)10-7-19/h6-11,16H,12-15H2,1-5H3.
What are the key properties of 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 446.57 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71843459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).