8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

C18H27ClN4O3 — CID 72864526

IUPAC8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(C(=O)c3nn(C)c(C)c3Cl)C2)CCC1=O
InChIInChI=1S/C18H27ClN4O3/c1-13-15(19)16(20-21(13)2)17(25)23-8-4-6-18(12-23)7-5-14(24)22(11-18)9-10-26-3/h4-12H2,1-3H3
InChIKeyQLVBZKMKBAWTLT-UHFFFAOYSA-N
MW382.89 g/mol
LogP1.87
Rot. Bonds4

About 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 72864526) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID72864526
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCCN(C(=O)c3nn(C)c(C)c3Cl)C2)CCC1=O
InChIInChI=1S/C18H27ClN4O3/c1-13-15(19)16(20-21(13)2)17(25)23-8-4-6-18(12-23)7-5-14(24)22(11-18)9-10-26-3/h4-12H2,1-3H3
InChIKeyQLVBZKMKBAWTLT-UHFFFAOYSA-N
XLogP1.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 72864526) is 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is COCCN1CC2(CCCN(C(=O)c3nn(C)c(C)c3Cl)C2)CCC1=O.
What is the InChIKey of 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is QLVBZKMKBAWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O3/c1-13-15(19)16(20-21(13)2)17(25)23-8-4-6-18(12-23)7-5-14(24)22(11-18)9-10-26-3/h4-12H2,1-3H3.
What are the key properties of 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 382.89 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72864526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).