2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one

C24H34N2O3 — CID 71460717

IUPAC2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OC1CCCC1
InChIInChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3
InChIKeyMDEBQDIFTFRECC-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.31
Rot. Bonds5

About 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one

2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one (PubChem CID 71460717) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one
PubChem CID71460717
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OC1CCCC1
InChIInChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3
InChIKeyMDEBQDIFTFRECC-UHFFFAOYSA-N
XLogP5.31
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10068486
2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10432384
2-Cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11058378
2-Cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11089927
2-Cycloheptyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11122701
2-Cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 11824398
(4aS,8aR)-2-cycloheptyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 24841825
1-(3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11673215
2-Cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one
CID 71449884
2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10411395
2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 10884865
6-(3,4-Dimethoxyphenyl)-2-(5-phenylpentyl)-4,5-dihydropyridazin-3-one
CID 11440401

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one?
The IUPAC name of 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one (CID 71460717) is 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OC1CCCC1.
What is the InChIKey of 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one?
The InChIKey is MDEBQDIFTFRECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-24(2)22(25-26(23(24)27)18-10-6-4-5-7-11-18)17-14-15-20(28-3)21(16-17)29-19-12-8-9-13-19/h14-16,18-19H,4-13H2,1-3H3.
What are the key properties of 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one?
2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one has a molecular weight of 398.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-5-(3-cyclopentyloxy-4-methoxyphenyl)-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 71460717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).