[2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C22H23ClN4O3 — CID 42752730

IUPAC[2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCCc1c(C(=O)N2CCC3(CC2)OCCO3)cnc2cc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C22H23ClN4O3/c1-2-19-17(21(28)26-9-7-22(8-10-26)29-11-12-30-22)14-24-20-13-18(25-27(19)20)15-3-5-16(23)6-4-15/h3-6,13-14H,2,7-12H2,1H3
InChIKeySUORKIKWNQOGRX-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.59
Rot. Bonds3

About [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 42752730) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID42752730
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name[2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESCCc1c(C(=O)N2CCC3(CC2)OCCO3)cnc2cc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C22H23ClN4O3/c1-2-19-17(21(28)26-9-7-22(8-10-26)29-11-12-30-22)14-24-20-13-18(25-27(19)20)15-3-5-16(23)6-4-15/h3-6,13-14H,2,7-12H2,1H3
InChIKeySUORKIKWNQOGRX-UHFFFAOYSA-N
XLogP3.59
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 42752730) is [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is CCc1c(C(=O)N2CCC3(CC2)OCCO3)cnc2cc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is SUORKIKWNQOGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-2-19-17(21(28)26-9-7-22(8-10-26)29-11-12-30-22)14-24-20-13-18(25-27(19)20)15-3-5-16(23)6-4-15/h3-6,13-14H,2,7-12H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 426.90 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-7-ethylpyrazolo[1,5-a]pyrimidin-6-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 42752730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).