(1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C18H21N3O3 — CID 35370954

IUPAC(1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H21N3O3/c22-17(20-8-6-18(7-9-20)23-10-11-24-18)16-12-19-21(14-16)13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2
InChIKeyGACOIDBJJJWBTP-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.91
Rot. Bonds3

About (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

(1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 35370954) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID35370954
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H21N3O3/c22-17(20-8-6-18(7-9-20)23-10-11-24-18)16-12-19-21(14-16)13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2
InChIKeyGACOIDBJJJWBTP-UHFFFAOYSA-N
XLogP1.91
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 35370954) is (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cnn(Cc2ccccc2)c1)N1CCC2(CC1)OCCO2.
What is the InChIKey of (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is GACOIDBJJJWBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(20-8-6-18(7-9-20)23-10-11-24-18)16-12-19-21(14-16)13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2.
What are the key properties of (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
(1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 327.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 35370954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).