3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide

C21H27N5O3 — CID 138997778

IUPAC3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide
SMILESCOc1cc(CC(=O)N2CCN(c3nnc(C)c(C)c3C(N)=O)CC2)ccc1C
InChIInChI=1S/C21H27N5O3/c1-13-5-6-16(11-17(13)29-4)12-18(27)25-7-9-26(10-8-25)21-19(20(22)28)14(2)15(3)23-24-21/h5-6,11H,7-10,12H2,1-4H3,(H2,22,28)
InChIKeyQMACCLZRPKGSPZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.40
Rot. Bonds5

About 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide

3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide (PubChem CID 138997778) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound Name3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide
PubChem CID138997778
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide
SMILESCOc1cc(CC(=O)N2CCN(c3nnc(C)c(C)c3C(N)=O)CC2)ccc1C
InChIInChI=1S/C21H27N5O3/c1-13-5-6-16(11-17(13)29-4)12-18(27)25-7-9-26(10-8-25)21-19(20(22)28)14(2)15(3)23-24-21/h5-6,11H,7-10,12H2,1-4H3,(H2,22,28)
InChIKeyQMACCLZRPKGSPZ-UHFFFAOYSA-N
XLogP1.40
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-(1-ethylpyrazol-4-yl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide
CID 139011341
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
2-(3,4-dimethoxyphenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506465
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55660750
2-(4-methoxy-3-methylphenyl)-1-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122342936
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
2-(4-methoxy-3-methylphenyl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347434
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
2-(3,4-dimethoxyphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547964

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide (CID 138997778) is 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide is COc1cc(CC(=O)N2CCN(c3nnc(C)c(C)c3C(N)=O)CC2)ccc1C.
What is the InChIKey of 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide?
The InChIKey is QMACCLZRPKGSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13-5-6-16(11-17(13)29-4)12-18(27)25-7-9-26(10-8-25)21-19(20(22)28)14(2)15(3)23-24-21/h5-6,11H,7-10,12H2,1-4H3,(H2,22,28).
What are the key properties of 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide?
3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methoxy-4-methylphenyl)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 138997778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).