[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone

C21H29N3O4 — CID 70848755

IUPAC[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(CC(C)(C)O)CC3)[nH]n2)cc1OC
InChIInChI=1S/C21H29N3O4/c1-21(2,26)13-14-7-9-24(10-8-14)20(25)17-12-16(22-23-17)15-5-6-18(27-3)19(11-15)28-4/h5-6,11-12,14,26H,7-10,13H2,1-4H3,(H,22,23)
InChIKeyDTQXLHLFBMJYBX-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.11
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone

[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone (PubChem CID 70848755) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
PubChem CID70848755
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(CC(C)(C)O)CC3)[nH]n2)cc1OC
InChIInChI=1S/C21H29N3O4/c1-21(2,26)13-14-7-9-24(10-8-14)20(25)17-12-16(22-23-17)15-5-6-18(27-3)19(11-15)28-4/h5-6,11-12,14,26H,7-10,13H2,1-4H3,(H,22,23)
InChIKeyDTQXLHLFBMJYBX-UHFFFAOYSA-N
XLogP3.11
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]methanone
CID 70848732
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methanone
CID 46910065
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methanone
CID 46910066
1-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354559
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]methanone
CID 70848735
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 120819018
[4-(4-chlorophenoxy)piperidin-1-yl]-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 166338976
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 70848684
[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492307
(4-benzylpiperidin-1-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 20918352
3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117465686
[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 20864968

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone (CID 70848755) is [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCC(CC(C)(C)O)CC3)[nH]n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
The InChIKey is DTQXLHLFBMJYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,26)13-14-7-9-24(10-8-14)20(25)17-12-16(22-23-17)15-5-6-18(27-3)19(11-15)28-4/h5-6,11-12,14,26H,7-10,13H2,1-4H3,(H,22,23).
What are the key properties of [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone?
[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone has a molecular weight of 387.48 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70848755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).