methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate

C12H10N2O2 — CID 166712670

IUPACmethyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate
SMILESCOC(=O)c1c#cc(-c2cnn(C)c2)cc1
InChIInChI=1S/C12H10N2O2/c1-14-8-11(7-13-14)9-3-5-10(6-4-9)12(15)16-2/h3,5,7-8H,1-2H3
InChIKeyHYNPHRWPZZUCSC-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.47
Rot. Bonds2

About methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate

methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate (PubChem CID 166712670) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate
PubChem CID166712670
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Namemethyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate
SMILESCOC(=O)c1c#cc(-c2cnn(C)c2)cc1
InChIInChI=1S/C12H10N2O2/c1-14-8-11(7-13-14)9-3-5-10(6-4-9)12(15)16-2/h3,5,7-8H,1-2H3
InChIKeyHYNPHRWPZZUCSC-UHFFFAOYSA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate?
The IUPAC name of methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate (CID 166712670) is methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate.
What is the SMILES notation for methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate?
The canonical SMILES for methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate is COC(=O)c1c#cc(-c2cnn(C)c2)cc1.
What is the InChIKey of methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate?
The InChIKey is HYNPHRWPZZUCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-14-8-11(7-13-14)9-3-5-10(6-4-9)12(15)16-2/h3,5,7-8H,1-2H3.
What are the key properties of methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate?
methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylpyrazol-4-yl)cyclohexa-1,3-dien-5-yne-1-carboxylate is sourced from PubChem (CID 166712670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).