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

C21H25ClN4O3 — CID 158045086

IUPAC1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCCC23CCN(C(=O)n2ccc(C(=O)O)n2)CC3)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-15-3-4-16(17(22)13-15)14-25-9-2-6-21(25)7-11-24(12-8-21)20(29)26-10-5-18(23-26)19(27)28/h3-5,10,13H,2,6-9,11-12,14H2,1H3,(H,27,28)
InChIKeyFIUUKQNRZRZYBA-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.64
Rot. Bonds3

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

1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 158045086) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
PubChem CID158045086
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCCC23CCN(C(=O)n2ccc(C(=O)O)n2)CC3)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-15-3-4-16(17(22)13-15)14-25-9-2-6-21(25)7-11-24(12-8-21)20(29)26-10-5-18(23-26)19(27)28/h3-5,10,13H,2,6-9,11-12,14H2,1H3,(H,27,28)
InChIKeyFIUUKQNRZRZYBA-UHFFFAOYSA-N
XLogP3.64
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 158661812
1-[1-[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
CID 157173312
[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[1-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158039566
1-[1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxamide
CID 135384512
[1-[[2-(4-cyclopropylpiperazin-1-yl)-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 160655589
N-[1-[1-[[4-chloro-2-(4-fluorocyclohexyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide
CID 139427932
N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
CID 145315802
[1-[(4-chloro-2-piperidin-1-ylphenyl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315571
N-[1-[1-[[4-methyl-2-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 145315689
4-[2-[[8-(3-acetamidopyrazole-1-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-chlorophenoxy]butanoic acid
CID 142483208
1-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl-methylamino]-4-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384275
N-[1-[1-[(3-chlorophenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413351

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 158045086) is 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is Cc1ccc(CN2CCCC23CCN(C(=O)n2ccc(C(=O)O)n2)CC3)c(Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is FIUUKQNRZRZYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-15-3-4-16(17(22)13-15)14-25-9-2-6-21(25)7-11-24(12-8-21)20(29)26-10-5-18(23-26)19(27)28/h3-5,10,13H,2,6-9,11-12,14H2,1H3,(H,27,28).
What are the key properties of 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 416.91 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 158045086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).