4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

C21H24Cl2N4O3 — CID 159190755

IUPAC4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1c(Cl)cccc1CN1CCC2(CCN(C(=O)n3cc(Cl)c(C(=O)O)n3)CC2)C1
InChIInChI=1S/C21H24Cl2N4O3/c1-14-15(3-2-4-16(14)22)11-25-8-5-21(13-25)6-9-26(10-7-21)20(30)27-12-17(23)18(24-27)19(28)29/h2-4,12H,5-11,13H2,1H3,(H,28,29)
InChIKeyYJGPYCNHGMROKM-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.15
Rot. Bonds3

About 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 159190755) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
PubChem CID159190755
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1c(Cl)cccc1CN1CCC2(CCN(C(=O)n3cc(Cl)c(C(=O)O)n3)CC2)C1
InChIInChI=1S/C21H24Cl2N4O3/c1-14-15(3-2-4-16(14)22)11-25-8-5-21(13-25)6-9-26(10-7-21)20(30)27-12-17(23)18(24-27)19(28)29/h2-4,12H,5-11,13H2,1H3,(H,28,29)
InChIKeyYJGPYCNHGMROKM-UHFFFAOYSA-N
XLogP4.15
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-[(2-chloro-3-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 158479032
1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid
CID 135383821
4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
CID 161255352
N-[1-[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]acetamide;N-[1-[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-4-yl]-N-methylacetamide;iodomethane;methane
CID 162227578
4-chloro-1-[4-methyl-4-[methyl-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 160520476
6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 156721896
2-[(2,3-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906566
2-[(3-chloro-2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120906452
4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384812
[2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 142482907
2-benzyl-N-(2,5-dimethylpyrazol-3-yl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 127685633
1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 135384365

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 159190755) is 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is Cc1c(Cl)cccc1CN1CCC2(CCN(C(=O)n3cc(Cl)c(C(=O)O)n3)CC2)C1.
What is the InChIKey of 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is YJGPYCNHGMROKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c1-14-15(3-2-4-16(14)22)11-25-8-5-21(13-25)6-9-26(10-7-21)20(30)27-12-17(23)18(24-27)19(28)29/h2-4,12H,5-11,13H2,1H3,(H,28,29).
What are the key properties of 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 451.35 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 159190755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).