9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane

C20H27N3O3 — CID 72890803

IUPAC9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(-c2[nH]ncc2CN2CCCC3(CCOC3)C2)cc1OC
InChIInChI=1S/C20H27N3O3/c1-24-17-5-4-15(10-18(17)25-2)19-16(11-21-22-19)12-23-8-3-6-20(13-23)7-9-26-14-20/h4-5,10-11H,3,6-9,12-14H2,1-2H3,(H,21,22)
InChIKeyJCYPFPYJGOHTSM-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.10
Rot. Bonds5

About 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane

9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane (PubChem CID 72890803) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
PubChem CID72890803
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
SMILESCOc1ccc(-c2[nH]ncc2CN2CCCC3(CCOC3)C2)cc1OC
InChIInChI=1S/C20H27N3O3/c1-24-17-5-4-15(10-18(17)25-2)19-16(11-21-22-19)12-23-8-3-6-20(13-23)7-9-26-14-20/h4-5,10-11H,3,6-9,12-14H2,1-2H3,(H,21,22)
InChIKeyJCYPFPYJGOHTSM-UHFFFAOYSA-N
XLogP3.10
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane with MolForge

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Related Compounds

7-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-oxa-7-azaspiro[3.5]nonane
CID 135106659
2-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907591
4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 74237431
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907590
1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]
CID 163316940
2-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82302588
5-[[5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
CID 56743322
[(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 164638115
(3S)-4-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-1,3-dimethylpiperazin-2-one
CID 95206781
2-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane
CID 45230528
4-[1-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 50809425
6-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911888

Frequently Asked Questions

What is the IUPAC name of 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane (CID 72890803) is 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane is COc1ccc(-c2[nH]ncc2CN2CCCC3(CCOC3)C2)cc1OC.
What is the InChIKey of 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
The InChIKey is JCYPFPYJGOHTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-24-17-5-4-15(10-18(17)25-2)19-16(11-21-22-19)12-23-8-3-6-20(13-23)7-9-26-14-20/h4-5,10-11H,3,6-9,12-14H2,1-2H3,(H,21,22).
What are the key properties of 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane?
9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane has a molecular weight of 357.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 72890803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).