8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane

C18H22ClN3O — CID 154743738

IUPAC8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane
SMILESCc1nn(-c2ccccc2Cl)cc1CN1CCOCC2(CC2)C1
InChIInChI=1S/C18H22ClN3O/c1-14-15(10-21-8-9-23-13-18(12-21)6-7-18)11-22(20-14)17-5-3-2-4-16(17)19/h2-5,11H,6-10,12-13H2,1H3
InChIKeyTZVXBQKEMLBMAK-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.45
Rot. Bonds3

About 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane

8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane (PubChem CID 154743738) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane.

Molecular Properties

Compound Name8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane
PubChem CID154743738
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane
SMILESCc1nn(-c2ccccc2Cl)cc1CN1CCOCC2(CC2)C1
InChIInChI=1S/C18H22ClN3O/c1-14-15(10-21-8-9-23-13-18(12-21)6-7-18)11-22(20-14)17-5-3-2-4-16(17)19/h2-5,11H,6-10,12-13H2,1H3
InChIKeyTZVXBQKEMLBMAK-UHFFFAOYSA-N
XLogP3.45
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]acetaldehyde
CID 83896288
9-[(2-chloro-6-fluorophenyl)methyl]-6-oxa-9-azaspiro[3.6]decane
CID 86771401
1-[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]propan-2-one
CID 116817835
6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 156721896
9-[(1-methyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-6-oxa-9-azaspiro[3.6]decane
CID 139003598
8-(2,3-dihydro-1H-indol-7-ylmethyl)-5-oxa-8-azaspiro[2.6]nonane
CID 120855876
4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 126855039
10-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131658072
10-[(2-methylphenyl)methyl]-2-propan-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678761
3-ethylsulfonyl-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399465
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-9-[(2-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane
CID 56710646
(5R)-10-[(4-methoxyphenyl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97385034

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane?
The IUPAC name of 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane (CID 154743738) is 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane.
What is the SMILES notation for 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane?
The canonical SMILES for 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane is Cc1nn(-c2ccccc2Cl)cc1CN1CCOCC2(CC2)C1.
What is the InChIKey of 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane?
The InChIKey is TZVXBQKEMLBMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-14-15(10-21-8-9-23-13-18(12-21)6-7-18)11-22(20-14)17-5-3-2-4-16(17)19/h2-5,11H,6-10,12-13H2,1H3.
What are the key properties of 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane?
8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane has a molecular weight of 331.85 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-5-oxa-8-azaspiro[2.6]nonane is sourced from PubChem (CID 154743738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).