(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C21H26N4O3 — CID 97207182

IUPAC(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCC2(CC1)NC(=O)C[C@H]2C(=O)O
InChIInChI=1S/C21H26N4O3/c1-14-17(15(2)25(23-14)16-6-4-3-5-7-16)13-24-10-8-21(9-11-24)18(20(27)28)12-19(26)22-21/h3-7,18H,8-13H2,1-2H3,(H,22,26)(H,27,28)/t18-/m0/s1
InChIKeyYIKHOQSAVPRVQU-SFHVURJKSA-N
MW382.46 g/mol
LogP2.04
Rot. Bonds4

About (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97207182) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97207182
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCC2(CC1)NC(=O)C[C@H]2C(=O)O
InChIInChI=1S/C21H26N4O3/c1-14-17(15(2)25(23-14)16-6-4-3-5-7-16)13-24-10-8-21(9-11-24)18(20(27)28)12-19(26)22-21/h3-7,18H,8-13H2,1-2H3,(H,22,26)(H,27,28)/t18-/m0/s1
InChIKeyYIKHOQSAVPRVQU-SFHVURJKSA-N
XLogP2.04
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(4R)-8-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124854223
(4R)-8-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124753241
1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109461
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate
CID 97160592
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331747
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908289
1-benzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109354
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331614
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331493

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97207182) is (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1CN1CCC2(CC1)NC(=O)C[C@H]2C(=O)O.
What is the InChIKey of (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is YIKHOQSAVPRVQU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14-17(15(2)25(23-14)16-6-4-3-5-7-16)13-24-10-8-21(9-11-24)18(20(27)28)12-19(26)22-21/h3-7,18H,8-13H2,1-2H3,(H,22,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97207182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).