4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

C13H14ClN3O2 — CID 134295985

IUPAC4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(Cl)c1N
InChIInChI=1S/C13H14ClN3O2/c1-6-4-5-8(10(14)11(6)15)12(18)9-7(2)16-17(3)13(9)19/h4-5,16H,15H2,1-3H3
InChIKeyMOEDQYWRMFVJMJ-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.80
Rot. Bonds2

About 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one

4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 134295985) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID134295985
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(Cl)c1N
InChIInChI=1S/C13H14ClN3O2/c1-6-4-5-8(10(14)11(6)15)12(18)9-7(2)16-17(3)13(9)19/h4-5,16H,15H2,1-3H3
InChIKeyMOEDQYWRMFVJMJ-UHFFFAOYSA-N
XLogP1.80
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-chloro-3-(2-oxopyrrolidin-1-yl)-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134301261
4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134431671
2,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrazol-3-one
CID 13019208
4-[2-chloro-3-(3-methoxypropylamino)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;methane
CID 159076123
4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 23282348
4-(2-methoxybenzoyl)-2,5-dimethyl-1H-pyrazol-3-one
CID 13020320
[3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate
CID 175250541
4-[2,4-dichloro-3-[2-(tetrazol-1-yl)propoxy]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 24768620
CID 69303460
CID 69303460
2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 20763006
potassium;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;hydride
CID 173156948
2,5-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]-1H-pyrazol-3-one
CID 54505111

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one (CID 134295985) is 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is Cc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(Cl)c1N.
What is the InChIKey of 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is MOEDQYWRMFVJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-6-4-5-8(10(14)11(6)15)12(18)9-7(2)16-17(3)13(9)19/h4-5,16H,15H2,1-3H3.
What are the key properties of 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one?
4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 279.73 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-chloro-4-methylbenzoyl)-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 134295985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).