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

C19H27ClN4O3 — CID 72858804

IUPAC9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(Cl)c(C(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)n1
InChIInChI=1S/C19H27ClN4O3/c1-22-12-15(20)17(21-22)18(26)23-8-6-19(7-9-23)5-4-16(25)24(13-19)11-14-3-2-10-27-14/h12,14H,2-11,13H2,1H3
InChIKeyFSFDTAMOKQPVCP-UHFFFAOYSA-N
MW394.90 g/mol
LogP2.10
Rot. Bonds3

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

9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72858804) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72858804
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Name9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(Cl)c(C(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)n1
InChIInChI=1S/C19H27ClN4O3/c1-22-12-15(20)17(21-22)18(26)23-8-6-19(7-9-23)5-4-16(25)24(13-19)11-14-3-2-10-27-14/h12,14H,2-11,13H2,1H3
InChIKeyFSFDTAMOKQPVCP-UHFFFAOYSA-N
XLogP2.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.10
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-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72858804) is 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is Cn1cc(Cl)c(C(=O)N2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)n1.
What is the InChIKey of 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is FSFDTAMOKQPVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O3/c1-22-12-15(20)17(21-22)18(26)23-8-6-19(7-9-23)5-4-16(25)24(13-19)11-14-3-2-10-27-14/h12,14H,2-11,13H2,1H3.
What are the key properties of 9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(4-chloro-1-methylpyrazole-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 394.90 g/mol, XLogP of 2.10, 3 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-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72858804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).