1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone

C18H21N3O3 — CID 20864943

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)[nH]n2)cc1
InChIInChI=1S/C18H21N3O3/c1-13-2-4-14(5-3-13)15-12-16(20-19-15)17(22)21-8-6-18(7-9-21)23-10-11-24-18/h2-5,12H,6-11H2,1H3,(H,19,20)
InChIKeyVQKOERHGQFUZEU-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.36
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 20864943) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID20864943
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)[nH]n2)cc1
InChIInChI=1S/C18H21N3O3/c1-13-2-4-14(5-3-13)15-12-16(20-19-15)17(22)21-8-6-18(7-9-21)23-10-11-24-18/h2-5,12H,6-11H2,1H3,(H,19,20)
InChIKeyVQKOERHGQFUZEU-UHFFFAOYSA-N
XLogP2.36
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 51109876
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
1-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250701
[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 72919306
2-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 39457294
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 51046465
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 163340316
(3,5-dimethylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 17250049
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 3983305
[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 131928830
1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 71946719

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone (CID 20864943) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)OCCO4)[nH]n2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is VQKOERHGQFUZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-2-4-14(5-3-13)15-12-16(20-19-15)17(22)21-8-6-18(7-9-21)23-10-11-24-18/h2-5,12H,6-11H2,1H3,(H,19,20).
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 20864943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).