9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

C17H25ClN4O3 — CID 72871895

IUPAC9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCC1=O)CCN(C(=O)c1nn(C)cc1Cl)CC2
InChIInChI=1S/C17H25ClN4O3/c1-20-11-13(18)15(19-20)16(24)21-7-5-17(6-8-21)4-3-14(23)22(12-17)9-10-25-2/h11H,3-10,12H2,1-2H3
InChIKeyWFIOWDFQDKNAMK-UHFFFAOYSA-N
MW368.87 g/mol
LogP1.56
Rot. Bonds4

About 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72871895) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72871895
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC Name9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCN1CC2(CCC1=O)CCN(C(=O)c1nn(C)cc1Cl)CC2
InChIInChI=1S/C17H25ClN4O3/c1-20-11-13(18)15(19-20)16(24)21-7-5-17(6-8-21)4-3-14(23)22(12-17)9-10-25-2/h11H,3-10,12H2,1-2H3
InChIKeyWFIOWDFQDKNAMK-UHFFFAOYSA-N
XLogP1.56
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72871895) is 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one is COCCN1CC2(CCC1=O)CCN(C(=O)c1nn(C)cc1Cl)CC2.
What is the InChIKey of 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WFIOWDFQDKNAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-20-11-13(18)15(19-20)16(24)21-7-5-17(6-8-21)4-3-14(23)22(12-17)9-10-25-2/h11H,3-10,12H2,1-2H3.
What are the key properties of 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 368.87 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72871895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).