methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate

C11H17N3O3 — CID 64781303

IUPACmethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate
SMILESCOC(=O)CCCn1ccc(C(=O)N(C)C)n1
InChIInChI=1S/C11H17N3O3/c1-13(2)11(16)9-6-8-14(12-9)7-4-5-10(15)17-3/h6,8H,4-5,7H2,1-3H3
InChIKeySMZKJGGWOWPDHT-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.54
Rot. Bonds5

About methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate

methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate (PubChem CID 64781303) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate
PubChem CID64781303
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namemethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate
SMILESCOC(=O)CCCn1ccc(C(=O)N(C)C)n1
InChIInChI=1S/C11H17N3O3/c1-13(2)11(16)9-6-8-14(12-9)7-4-5-10(15)17-3/h6,8H,4-5,7H2,1-3H3
InChIKeySMZKJGGWOWPDHT-UHFFFAOYSA-N
XLogP0.54
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoic acid
CID 64780921
5-[3-(dimethylcarbamoyl)pyrazol-1-yl]pentanoic acid
CID 64777811
3-[3-(dimethylcarbamoyl)pyrazol-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 64781114
1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid
CID 64777982
ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate
CID 82778571
methyl 1-propylpyrazole-3-carboxylate
CID 25247474
methyl 5-[3-[sulfanyl(2,2,2-trifluoroethylcarbamoyl)amino]pyrazol-1-yl]pentanoate
CID 88726035
3-[[3-(dimethylcarbamoyl)pyrazol-1-yl]methyl]thiophene-2-carboxylic acid
CID 64781113
3-[3-[3-(dimethylamino)propylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506557
1-[[4-(hydrazinecarbonyl)phenyl]methyl]-N,N-dimethylpyrazole-3-carboxamide
CID 64781499
methyl 1-non-8-ynylpyrazole-3-carboxylate
CID 166117834
4-[3-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-1-yl]butanoic acid
CID 122171650

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate (CID 64781303) is methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate is COC(=O)CCCn1ccc(C(=O)N(C)C)n1.
What is the InChIKey of methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate?
The InChIKey is SMZKJGGWOWPDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-13(2)11(16)9-6-8-14(12-9)7-4-5-10(15)17-3/h6,8H,4-5,7H2,1-3H3.
What are the key properties of methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate?
methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate has a molecular weight of 239.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 64781303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).