8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C20H22ClN5O3 — CID 55472623

IUPAC8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(Cn2nc(C)c(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2Cl)cc1
InChIInChI=1S/C20H22ClN5O3/c1-12-3-5-14(6-4-12)11-26-16(21)15(13(2)24-26)17(27)25-9-7-20(8-10-25)18(28)22-19(29)23-20/h3-6H,7-11H2,1-2H3,(H2,22,23,28,29)
InChIKeyCBBKBMCDKZTHAL-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.02
Rot. Bonds3

About 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 55472623) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID55472623
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1ccc(Cn2nc(C)c(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2Cl)cc1
InChIInChI=1S/C20H22ClN5O3/c1-12-3-5-14(6-4-12)11-26-16(21)15(13(2)24-26)17(27)25-9-7-20(8-10-25)18(28)22-19(29)23-20/h3-6H,7-11H2,1-2H3,(H2,22,23,28,29)
InChIKeyCBBKBMCDKZTHAL-UHFFFAOYSA-N
XLogP2.02
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 78774100
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769617
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 55564176
8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56796265
1-[2-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55820891
[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976104
1-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-N-pentylpiperidine-4-carboxamide
CID 55837609
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 4963728
[4-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 31368615
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 46533344
1-[4-[4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 55487627
4-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonyl]-N,N-diethylpiperazine-1-sulfonamide
CID 41469777

Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 55472623) is 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1ccc(Cn2nc(C)c(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2Cl)cc1.
What is the InChIKey of 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CBBKBMCDKZTHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-12-3-5-14(6-4-12)11-26-16(21)15(13(2)24-26)17(27)25-9-7-20(8-10-25)18(28)22-19(29)23-20/h3-6H,7-11H2,1-2H3,(H2,22,23,28,29).
What are the key properties of 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 415.88 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 55472623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).