propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate

C12H18N2O3 — CID 83091822

IUPACpropyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1cn(C)nc1C
InChIInChI=1S/C12H18N2O3/c1-4-7-17-12(16)6-5-11(15)10-8-14(3)13-9(10)2/h8H,4-7H2,1-3H3
InChIKeyRCMPUYATHIWGSA-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.64
Rot. Bonds6

About propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate

propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate (PubChem CID 83091822) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
PubChem CID83091822
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namepropyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1cn(C)nc1C
InChIInChI=1S/C12H18N2O3/c1-4-7-17-12(16)6-5-11(15)10-8-14(3)13-9(10)2/h8H,4-7H2,1-3H3
InChIKeyRCMPUYATHIWGSA-UHFFFAOYSA-N
XLogP1.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
1-(1,3-dimethylpyrazol-4-yl)-5-methoxypentane-1,3-dione
CID 65197098
1-(1,3-dimethylpyrazol-4-yl)decane-1,3-dione
CID 65197297
1-(1,3-dimethylpyrazol-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 102802775
propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
CID 112670847
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
N-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carboxamide
CID 103728119
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
1-(1,3-dimethylpyrazol-4-yl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 90484229
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
dipropyl 4,7-dioxodecanedioate
CID 174356334
ethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 83089230

Frequently Asked Questions

What is the IUPAC name of propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate?
The IUPAC name of propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate (CID 83091822) is propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate is CCCOC(=O)CCC(=O)c1cn(C)nc1C.
What is the InChIKey of propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate?
The InChIKey is RCMPUYATHIWGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-7-17-12(16)6-5-11(15)10-8-14(3)13-9(10)2/h8H,4-7H2,1-3H3.
What are the key properties of propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate?
propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate has a molecular weight of 238.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate is sourced from PubChem (CID 83091822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).