2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane

C22H25ClN4O — CID 122620106

IUPAC2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane
SMILESCc1cc(N2CC3(CCOCC3)C2)n2nc(C(C)c3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C22H25ClN4O/c1-15-11-21(26-13-22(14-26)7-9-28-10-8-22)27-20(24-15)12-19(25-27)16(2)17-3-5-18(23)6-4-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3
InChIKeyCTINDHFLHOLYPW-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.46
Rot. Bonds3

About 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane

2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane (PubChem CID 122620106) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane
PubChem CID122620106
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane
SMILESCc1cc(N2CC3(CCOCC3)C2)n2nc(C(C)c3ccc(Cl)cc3)cc2n1
InChIInChI=1S/C22H25ClN4O/c1-15-11-21(26-13-22(14-26)7-9-28-10-8-22)27-20(24-15)12-19(25-27)16(2)17-3-5-18(23)6-4-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3
InChIKeyCTINDHFLHOLYPW-UHFFFAOYSA-N
XLogP4.46
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane?
The IUPAC name of 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane (CID 122620106) is 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane is Cc1cc(N2CC3(CCOCC3)C2)n2nc(C(C)c3ccc(Cl)cc3)cc2n1.
What is the InChIKey of 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane?
The InChIKey is CTINDHFLHOLYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c1-15-11-21(26-13-22(14-26)7-9-28-10-8-22)27-20(24-15)12-19(25-27)16(2)17-3-5-18(23)6-4-17/h3-6,11-12,16H,7-10,13-14H2,1-2H3.
What are the key properties of 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane?
2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane has a molecular weight of 396.92 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-chlorophenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-7-oxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 122620106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).