ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate

C9H13N3O2 — CID 15568429

IUPACethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(C)CC(C)(C#N)N=N1
InChIInChI=1S/C9H13N3O2/c1-4-14-7(13)9(3)5-8(2,6-10)11-12-9/h4-5H2,1-3H3
InChIKeyRWVLEKFMLCPAET-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.45
Rot. Bonds2

About ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate

ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate (PubChem CID 15568429) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate
PubChem CID15568429
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(C)CC(C)(C#N)N=N1
InChIInChI=1S/C9H13N3O2/c1-4-14-7(13)9(3)5-8(2,6-10)11-12-9/h4-5H2,1-3H3
InChIKeyRWVLEKFMLCPAET-UHFFFAOYSA-N
XLogP1.45
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
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ethyl 3-cyano-1-formylpyrrolidine-3-carboxylate
CID 145050669
diethyl (1R,2S)-1,2-dicyanospiro[2.5]octane-1,2-dicarboxylate
CID 792862
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
CID 134845665
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
3-O-ethyl 5-O-methyl 3-(1-dimethoxyphosphoryl-1-hydroxyethyl)-5-methyl-4H-pyrazole-3,5-dicarboxylate
CID 23269797
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CID 122237424

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate (CID 15568429) is ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1(C)CC(C)(C#N)N=N1.
What is the InChIKey of ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate?
The InChIKey is RWVLEKFMLCPAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-4-14-7(13)9(3)5-8(2,6-10)11-12-9/h4-5H2,1-3H3.
What are the key properties of ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate?
ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3,5-dimethyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 15568429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).