9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C16H25ClN4O2 — CID 56899139

IUPAC9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCCc1nn(C)c(Cl)c1CN1CCCC2(CC1)CN(C)C(=O)O2
InChIInChI=1S/C16H25ClN4O2/c1-4-13-12(14(17)20(3)18-13)10-21-8-5-6-16(7-9-21)11-19(2)15(22)23-16/h4-11H2,1-3H3
InChIKeySJDSSXJGBRVBIM-UHFFFAOYSA-N
MW340.86 g/mol
LogP2.44
Rot. Bonds3

About 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 56899139) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID56899139
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCCc1nn(C)c(Cl)c1CN1CCCC2(CC1)CN(C)C(=O)O2
InChIInChI=1S/C16H25ClN4O2/c1-4-13-12(14(17)20(3)18-13)10-21-8-5-6-16(7-9-21)11-19(2)15(22)23-16/h4-11H2,1-3H3
InChIKeySJDSSXJGBRVBIM-UHFFFAOYSA-N
XLogP2.44
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 56899139) is 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is CCc1nn(C)c(Cl)c1CN1CCCC2(CC1)CN(C)C(=O)O2.
What is the InChIKey of 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is SJDSSXJGBRVBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-4-13-12(14(17)20(3)18-13)10-21-8-5-6-16(7-9-21)11-19(2)15(22)23-16/h4-11H2,1-3H3.
What are the key properties of 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 340.86 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 56899139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).