N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

C21H25Cl2N5O2 — CID 135375516

IUPACN-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4Cl)C3)C2)c1
InChIInChI=1S/C21H25Cl2N5O2/c1-15(29)25(2)18-10-24-28(12-18)20(30)27-8-6-21(14-27)5-7-26(13-21)11-16-9-17(22)3-4-19(16)23/h3-4,9-10,12H,5-8,11,13-14H2,1-2H3
InChIKeyHYXQLYPJPFTZEQ-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.74
Rot. Bonds3

About N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 135375516) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID135375516
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC NameN-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4Cl)C3)C2)c1
InChIInChI=1S/C21H25Cl2N5O2/c1-15(29)25(2)18-10-24-28(12-18)20(30)27-8-6-21(14-27)5-7-26(13-21)11-16-9-17(22)3-4-19(16)23/h3-4,9-10,12H,5-8,11,13-14H2,1-2H3
InChIKeyHYXQLYPJPFTZEQ-UHFFFAOYSA-N
XLogP3.74
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 135375516) is N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4Cl)C3)C2)c1.
What is the InChIKey of N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is HYXQLYPJPFTZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O2/c1-15(29)25(2)18-10-24-28(12-18)20(30)27-8-6-21(14-27)5-7-26(13-21)11-16-9-17(22)3-4-19(16)23/h3-4,9-10,12H,5-8,11,13-14H2,1-2H3.
What are the key properties of N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 450.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 135375516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).