phenyl 1-methylpyrazole-4-carboxylate

C11H10N2O2 — CID 135028968

IUPACphenyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccccc2)cn1
InChIInChI=1S/C11H10N2O2/c1-13-8-9(7-12-13)11(14)15-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyXWVIYWCUSWHCEK-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.64
Rot. Bonds2

About phenyl 1-methylpyrazole-4-carboxylate

phenyl 1-methylpyrazole-4-carboxylate (PubChem CID 135028968) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is phenyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namephenyl 1-methylpyrazole-4-carboxylate
PubChem CID135028968
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namephenyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)Oc2ccccc2)cn1
InChIInChI=1S/C11H10N2O2/c1-13-8-9(7-12-13)11(14)15-10-5-3-2-4-6-10/h2-8H,1H3
InChIKeyXWVIYWCUSWHCEK-UHFFFAOYSA-N
XLogP1.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-methylpyrazole-4-carboxylate?
The IUPAC name of phenyl 1-methylpyrazole-4-carboxylate (CID 135028968) is phenyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for phenyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for phenyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)Oc2ccccc2)cn1.
What is the InChIKey of phenyl 1-methylpyrazole-4-carboxylate?
The InChIKey is XWVIYWCUSWHCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-13-8-9(7-12-13)11(14)15-10-5-3-2-4-6-10/h2-8H,1H3.
What are the key properties of phenyl 1-methylpyrazole-4-carboxylate?
phenyl 1-methylpyrazole-4-carboxylate has a molecular weight of 202.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135028968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).