(4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C13H18ClN3O3 — CID 4768606

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCC3(CC2)OCCO3)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-9-10(14)11(16(2)15-9)12(18)17-5-3-13(4-6-17)19-7-8-20-13/h3-8H2,1-2H3
InChIKeyPJCZUGMMWCWEPS-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.36
Rot. Bonds1

About (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

(4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 4768606) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID4768606
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCc1nn(C)c(C(=O)N2CCC3(CC2)OCCO3)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-9-10(14)11(16(2)15-9)12(18)17-5-3-13(4-6-17)19-7-8-20-13/h3-8H2,1-2H3
InChIKeyPJCZUGMMWCWEPS-UHFFFAOYSA-N
XLogP1.36
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 4768606) is (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is Cc1nn(C)c(C(=O)N2CCC3(CC2)OCCO3)c1Cl.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is PJCZUGMMWCWEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-9-10(14)11(16(2)15-9)12(18)17-5-3-13(4-6-17)19-7-8-20-13/h3-8H2,1-2H3.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
(4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 299.76 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 4768606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).