methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate

C11H15N3O2 — CID 126552642

IUPACmethyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate
SMILESCOC(=O)C(C#N)CCc1cnn(C)c1C
InChIInChI=1S/C11H15N3O2/c1-8-10(7-13-14(8)2)5-4-9(6-12)11(15)16-3/h7,9H,4-5H2,1-3H3
InChIKeyDVWRJZVYSUQEGL-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.97
Rot. Bonds4

About methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate

methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate (PubChem CID 126552642) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate
PubChem CID126552642
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Namemethyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate
SMILESCOC(=O)C(C#N)CCc1cnn(C)c1C
InChIInChI=1S/C11H15N3O2/c1-8-10(7-13-14(8)2)5-4-9(6-12)11(15)16-3/h7,9H,4-5H2,1-3H3
InChIKeyDVWRJZVYSUQEGL-UHFFFAOYSA-N
XLogP0.97
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 82409133
3-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-6-yl)propanoic acid
CID 82395372
methyl 2-methyl-4,5,6,7-tetrahydro-2H-indazole-7-carboxylate
CID 167723772
10-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]decanoic acid
CID 151496225
Methyl 2-(1,3-dimethylpyrazol-4-yl)-3-fluoropentanoate
CID 163433069
1-Butyl-2-(1,5-dimethylpyrazol-4-yl)cyclopropane-1-carboxylic acid
CID 176432824
3-(3-Ethyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
CID 112669937
3-(1,4-Dimethylpyrazol-5-yl)-2-fluoropropanoic acid
CID 131165903
Ethyl 10-[3-(difluoromethyl)-1-methylpyrazol-4-yl]decanoate
CID 152706176
3-(1,4-dimethyl-1H-pyrazol-5-yl)-4,4-difluorobutanoic acid
CID 165835972
3-(1,4-dimethyl-1H-pyrazol-5-yl)-4,4,4-trifluorobutanoic acid
CID 165836966
3-(1,4-dimethyl-1H-pyrazol-3-yl)-4,4,4-trifluorobutanoic acid
CID 165839074

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate?
The IUPAC name of methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate (CID 126552642) is methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate.
What is the SMILES notation for methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate?
The canonical SMILES for methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate is COC(=O)C(C#N)CCc1cnn(C)c1C.
What is the InChIKey of methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate?
The InChIKey is DVWRJZVYSUQEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-8-10(7-13-14(8)2)5-4-9(6-12)11(15)16-3/h7,9H,4-5H2,1-3H3.
What are the key properties of methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate?
methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate has a molecular weight of 221.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-(1,5-dimethylpyrazol-4-yl)butanoate is sourced from PubChem (CID 126552642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).