methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate

C17H20N2O4 — CID 134498127

IUPACmethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC2(C)OCCO2)nc1-c1ccccc1
InChIInChI=1S/C17H20N2O4/c1-17(22-10-11-23-17)8-9-19-12-14(16(20)21-2)15(18-19)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyROCNAGSCJXRCAM-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.49
Rot. Bonds5

About methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate

methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate (PubChem CID 134498127) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate
PubChem CID134498127
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC2(C)OCCO2)nc1-c1ccccc1
InChIInChI=1S/C17H20N2O4/c1-17(22-10-11-23-17)8-9-19-12-14(16(20)21-2)15(18-19)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyROCNAGSCJXRCAM-UHFFFAOYSA-N
XLogP2.49
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-1-propylpyrazole-4-carboxylic acid
CID 61266498
methyl 3-(3-chlorophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 27109061
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
[(3S)-2-oxooxolan-3-yl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536992
1-[2-(2-methylphenoxy)ethyl]-3-phenylpyrazole-4-carboxamide
CID 71879880
[2-(diethylamino)-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536950
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylbenzamide
CID 110359324
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-benzyl-3-phenylpyrazole-4-carboxylate
CID 8536906
1-benzyl-N,N-dimethyl-3-phenylpyrazole-4-carboxamide
CID 17423011
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
1-[2-(4-fluorophenoxy)ethyl]-3-phenylpyrazole-4-carboxamide
CID 56822684

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate (CID 134498127) is methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate is COC(=O)c1cn(CCC2(C)OCCO2)nc1-c1ccccc1.
What is the InChIKey of methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate?
The InChIKey is ROCNAGSCJXRCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(22-10-11-23-17)8-9-19-12-14(16(20)21-2)15(18-19)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate?
methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 134498127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).