3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one

C22H23ClN6O2 — CID 103599769

IUPAC3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cncc(N2CCN(C(=O)C=Cc3c(C)nn(-c4ccccc4)c3Cl)CC2)n1
InChIInChI=1S/C22H23ClN6O2/c1-16-18(22(23)29(26-16)17-6-4-3-5-7-17)8-9-21(30)28-12-10-27(11-13-28)19-14-24-15-20(25-19)31-2/h3-9,14-15H,10-13H2,1-2H3
InChIKeyVFYXRYKOJRINAJ-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.99
Rot. Bonds5

About 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 103599769) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID103599769
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cncc(N2CCN(C(=O)C=Cc3c(C)nn(-c4ccccc4)c3Cl)CC2)n1
InChIInChI=1S/C22H23ClN6O2/c1-16-18(22(23)29(26-16)17-6-4-3-5-7-17)8-9-21(30)28-12-10-27(11-13-28)19-14-24-15-20(25-19)31-2/h3-9,14-15H,10-13H2,1-2H3
InChIKeyVFYXRYKOJRINAJ-UHFFFAOYSA-N
XLogP2.99
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 103599766
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78779888
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958964
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31349046
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56575870
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796371
[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 86958922
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(cyclopropylmethyl)-N-ethylprop-2-enamide
CID 86939441
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583271
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 26693311

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 103599769) is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one is COc1cncc(N2CCN(C(=O)C=Cc3c(C)nn(-c4ccccc4)c3Cl)CC2)n1.
What is the InChIKey of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VFYXRYKOJRINAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-16-18(22(23)29(26-16)17-6-4-3-5-7-17)8-9-21(30)28-12-10-27(11-13-28)19-14-24-15-20(25-19)31-2/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one?
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 438.92 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 103599769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).