(2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone

C21H23N5O4 — CID 121163003

IUPAC(2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC(Oc3ccc(-n4cccn4)nn3)CC2)c1OC
InChIInChI=1S/C21H23N5O4/c1-28-17-6-3-5-16(20(17)29-2)21(27)25-13-9-15(10-14-25)30-19-8-7-18(23-24-19)26-12-4-11-22-26/h3-8,11-12,15H,9-10,13-14H2,1-2H3
InChIKeyYLUKMGDTCHCTGV-UHFFFAOYSA-N
MW409.45 g/mol
LogP2.36
Rot. Bonds6

About (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone

(2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone (PubChem CID 121163003) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
PubChem CID121163003
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC(Oc3ccc(-n4cccn4)nn3)CC2)c1OC
InChIInChI=1S/C21H23N5O4/c1-28-17-6-3-5-16(20(17)29-2)21(27)25-13-9-15(10-14-25)30-19-8-7-18(23-24-19)26-12-4-11-22-26/h3-8,11-12,15H,9-10,13-14H2,1-2H3
InChIKeyYLUKMGDTCHCTGV-UHFFFAOYSA-N
XLogP2.36
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163245
(2,6-difluorophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163019
(4-iodophenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163196
[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 121163236
naphthalen-2-yl-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163039
(5-bromofuran-2-yl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163085
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 121163157
2-(2-methylphenoxy)-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121163056
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 90639283
2-ethoxy-1-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]ethanone
CID 121162979
N-(2-methoxyethyl)-4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidine-1-carboxamide
CID 121163340
N-propyl-4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidine-1-carboxamide
CID 121163347

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone (CID 121163003) is (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone is COc1cccc(C(=O)N2CCC(Oc3ccc(-n4cccn4)nn3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone?
The InChIKey is YLUKMGDTCHCTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-28-17-6-3-5-16(20(17)29-2)21(27)25-13-9-15(10-14-25)30-19-8-7-18(23-24-19)26-12-4-11-22-26/h3-8,11-12,15H,9-10,13-14H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone has a molecular weight of 409.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 121163003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).