methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate

C12H13N3O2 — CID 118498235

IUPACmethyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1c(C#N)cnn1C
InChIInChI=1S/C12H13N3O2/c1-15-11(10(8-13)9-14-15)6-4-3-5-7-12(16)17-2/h9H,3,5,7H2,1-2H3
InChIKeyCYQVLSSDECCXOS-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.99
Rot. Bonds3

About methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate

methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate (PubChem CID 118498235) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate
PubChem CID118498235
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1c(C#N)cnn1C
InChIInChI=1S/C12H13N3O2/c1-15-11(10(8-13)9-14-15)6-4-3-5-7-12(16)17-2/h9H,3,5,7H2,1-2H3
InChIKeyCYQVLSSDECCXOS-UHFFFAOYSA-N
XLogP0.99
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate?
The IUPAC name of methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate (CID 118498235) is methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate.
What is the SMILES notation for methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate?
The canonical SMILES for methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate is COC(=O)CCCC#Cc1c(C#N)cnn1C.
What is the InChIKey of methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate?
The InChIKey is CYQVLSSDECCXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15-11(10(8-13)9-14-15)6-4-3-5-7-12(16)17-2/h9H,3,5,7H2,1-2H3.
What are the key properties of methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate?
methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate has a molecular weight of 231.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-cyano-1-methylpyrazol-5-yl)hex-5-ynoate is sourced from PubChem (CID 118498235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).