methyl 1-phenylpyrazole-3-carboxylate

C11H10N2O2 — CID 827522

IUPACmethyl 1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)10-7-8-13(12-10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyQACKESFPJOHKIH-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.66
Rot. Bonds2

About methyl 1-phenylpyrazole-3-carboxylate

methyl 1-phenylpyrazole-3-carboxylate (PubChem CID 827522) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is methyl 1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenylpyrazole-3-carboxylate
PubChem CID827522
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Namemethyl 1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C11H10N2O2/c1-15-11(14)10-7-8-13(12-10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyQACKESFPJOHKIH-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-phenylpyrazole-3-carboxylate (CID 827522) is methyl 1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-phenylpyrazole-3-carboxylate is COC(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of methyl 1-phenylpyrazole-3-carboxylate?
The InChIKey is QACKESFPJOHKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-15-11(14)10-7-8-13(12-10)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of methyl 1-phenylpyrazole-3-carboxylate?
methyl 1-phenylpyrazole-3-carboxylate has a molecular weight of 202.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 827522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).