1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one

C21H24Cl2N4O2 — CID 163513441

IUPAC1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(Cl)c4)C3)C2)n1
InChIInChI=1S/C21H24Cl2N4O2/c1-2-19(28)18-3-6-27(24-18)20(29)26-8-5-21(14-26)4-7-25(13-21)12-15-9-16(22)11-17(23)10-15/h3,6,9-11H,2,4-5,7-8,12-14H2,1H3
InChIKeyMETMCDXQAHSDLZ-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.35
Rot. Bonds4

About 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one

1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one (PubChem CID 163513441) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one
PubChem CID163513441
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(Cl)c4)C3)C2)n1
InChIInChI=1S/C21H24Cl2N4O2/c1-2-19(28)18-3-6-27(24-18)20(29)26-8-5-21(14-26)4-7-25(13-21)12-15-9-16(22)11-17(23)10-15/h3,6,9-11H,2,4-5,7-8,12-14H2,1H3
InChIKeyMETMCDXQAHSDLZ-UHFFFAOYSA-N
XLogP4.35
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 142482907
1-[8-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]pyrazole-3-carboxylic acid
CID 135384485
1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 158085827
1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 135384365
1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 158479032
N-[1-[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]methanesulfonamide
CID 135375535
1-[4-[(3-chloro-5-pyrimidin-5-ylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384649
(3S)-3-amino-1-[(3,5-dichlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95206566
tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135384552
1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazole-4-carboxamide
CID 139417522
1-(4-benzylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 135388194
(4-chloropyrazol-1-yl)-[7-[(2-methyl-4-morpholin-4-ylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 139417575

Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one (CID 163513441) is 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one is CCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(Cl)cc(Cl)c4)C3)C2)n1.
What is the InChIKey of 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one?
The InChIKey is METMCDXQAHSDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c1-2-19(28)18-3-6-27(24-18)20(29)26-8-5-21(14-26)4-7-25(13-21)12-15-9-16(22)11-17(23)10-15/h3,6,9-11H,2,4-5,7-8,12-14H2,1H3.
What are the key properties of 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one?
1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one has a molecular weight of 435.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[7-[(3,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-3-yl]propan-1-one is sourced from PubChem (CID 163513441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).