(5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane

C21H29ClN4O — CID 25446768

IUPAC(5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane
SMILESCOCCN1CCC[C@@]2(CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)C2)C1
InChIInChI=1S/C21H29ClN4O/c1-27-12-11-24-9-2-7-21(16-24)8-10-25(17-21)14-18-13-23-26(15-18)20-5-3-19(22)4-6-20/h3-6,13,15H,2,7-12,14,16-17H2,1H3/t21-/m1/s1
InChIKeyHGLOUMBKNWBSJR-OAQYLSRUSA-N
MW388.94 g/mol
LogP3.46
Rot. Bonds6

About (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane

(5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane (PubChem CID 25446768) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane
PubChem CID25446768
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name(5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane
SMILESCOCCN1CCC[C@@]2(CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)C2)C1
InChIInChI=1S/C21H29ClN4O/c1-27-12-11-24-9-2-7-21(16-24)8-10-25(17-21)14-18-13-23-26(15-18)20-5-3-19(22)4-6-20/h3-6,13,15H,2,7-12,14,16-17H2,1H3/t21-/m1/s1
InChIKeyHGLOUMBKNWBSJR-OAQYLSRUSA-N
XLogP3.46
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane?
The IUPAC name of (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane (CID 25446768) is (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane is COCCN1CCC[C@@]2(CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)C2)C1.
What is the InChIKey of (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane?
The InChIKey is HGLOUMBKNWBSJR-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-27-12-11-24-9-2-7-21(16-24)8-10-25(17-21)14-18-13-23-26(15-18)20-5-3-19(22)4-6-20/h3-6,13,15H,2,7-12,14,16-17H2,1H3/t21-/m1/s1.
What are the key properties of (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane?
(5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane has a molecular weight of 388.94 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 25446768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).