5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide

C17H21N3O3 — CID 50958630

IUPAC5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide
SMILESCCOc1ccc(-n2nc(C)c(CC(C)=O)c2C)cc1C(N)=O
InChIInChI=1S/C17H21N3O3/c1-5-23-16-7-6-13(9-15(16)17(18)22)20-12(4)14(8-10(2)21)11(3)19-20/h6-7,9H,5,8H2,1-4H3,(H2,18,22)
InChIKeyFVMKXLFPRPHQDW-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.12
Rot. Bonds6

About 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide

5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide (PubChem CID 50958630) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide.

Molecular Properties

Compound Name5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide
PubChem CID50958630
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide
SMILESCCOc1ccc(-n2nc(C)c(CC(C)=O)c2C)cc1C(N)=O
InChIInChI=1S/C17H21N3O3/c1-5-23-16-7-6-13(9-15(16)17(18)22)20-12(4)14(8-10(2)21)11(3)19-20/h6-7,9H,5,8H2,1-4H3,(H2,18,22)
InChIKeyFVMKXLFPRPHQDW-UHFFFAOYSA-N
XLogP2.12
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,5-Dimethyl-pyrazol-1-yl)-2-hydroxy-propoxy]-N-phenyl-benzamide
CID 645802
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl)-2-methoxybenzamide
CID 658803
1-(2-ethoxybenzoyl)-3,5-dimethyl-1H-pyrazole
CID 898261
ethyl 5-[(2-methoxybenzoyl)oxy]-1-phenyl-1H-pyrazole-3-carboxylate
CID 1256813
2-methoxy-N-{4-[1-phenyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenyl}benzamide
CID 1509888
5-methyl-1-(2''-phenoxybiphenyl-3-yl)-1H-pyrazole-3-carboxamide
CID 11268687
5-methyl-1-(2''-(2,2,2-trifluoroethoxy)biphenyl-3-yl)-1H-pyrazole-3-carboxamide
CID 49865954
5-Methyl-1-[3-[2-[(perfluoroethyl)methoxy]phenyl]phenyl]pyrazole-3-carboxamide
CID 49866118
1-(2,6-dimethoxybenzoyl)-3,5-dimethyl-1H-pyrazole
CID 897075
2-(Aminomethyl)-6-pyrazol-1-ylchromen-4-one;hydrochloride
CID 126484790
2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazin-7-one
CID 1234251
(3,5-Dimethylpyrazol-1-yl)-(2-methoxyphenyl)methanone
CID 754113

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide?
The IUPAC name of 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide (CID 50958630) is 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide.
What is the SMILES notation for 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide?
The canonical SMILES for 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide is CCOc1ccc(-n2nc(C)c(CC(C)=O)c2C)cc1C(N)=O.
What is the InChIKey of 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide?
The InChIKey is FVMKXLFPRPHQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-23-16-7-6-13(9-15(16)17(18)22)20-12(4)14(8-10(2)21)11(3)19-20/h6-7,9H,5,8H2,1-4H3,(H2,18,22).
What are the key properties of 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide?
5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide has a molecular weight of 315.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethyl-4-(2-oxopropyl)pyrazol-1-yl]-2-ethoxybenzamide is sourced from PubChem (CID 50958630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).