8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C19H31ClN4O2 — CID 70707995

IUPAC8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCc1nn(C)c(Cl)c1CN1CCC2(CC1)CN(CCC(C)C)C(=O)O2
InChIInChI=1S/C19H31ClN4O2/c1-5-16-15(17(20)22(4)21-16)12-23-10-7-19(8-11-23)13-24(18(25)26-19)9-6-14(2)3/h14H,5-13H2,1-4H3
InChIKeyHUJROWJIDSSJKU-UHFFFAOYSA-N
MW382.94 g/mol
LogP3.47
Rot. Bonds6

About 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70707995) has the molecular formula C19H31ClN4O2 and a molecular weight of 382.94 g/mol. Its IUPAC name is 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70707995
Molecular FormulaC19H31ClN4O2
Molecular Weight382.94 g/mol
Exact Mass382.21
IUPAC Name8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCc1nn(C)c(Cl)c1CN1CCC2(CC1)CN(CCC(C)C)C(=O)O2
InChIInChI=1S/C19H31ClN4O2/c1-5-16-15(17(20)22(4)21-16)12-23-10-7-19(8-11-23)13-24(18(25)26-19)9-6-14(2)3/h14H,5-13H2,1-4H3
InChIKeyHUJROWJIDSSJKU-UHFFFAOYSA-N
XLogP3.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70707995) is 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCc1nn(C)c(Cl)c1CN1CCC2(CC1)CN(CCC(C)C)C(=O)O2.
What is the InChIKey of 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is HUJROWJIDSSJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O2/c1-5-16-15(17(20)22(4)21-16)12-23-10-7-19(8-11-23)13-24(18(25)26-19)9-6-14(2)3/h14H,5-13H2,1-4H3.
What are the key properties of 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 382.94 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70707995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).