methyl 5-amino-1-phenylpyrazole-4-carboxylate

C11H11N3O2 — CID 4191879

IUPACmethyl 5-amino-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1N
InChIInChI=1S/C11H11N3O2/c1-16-11(15)9-7-13-14(10(9)12)8-5-3-2-4-6-8/h2-7H,12H2,1H3
InChIKeyOTNRBFVNDLYVEK-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.24
Rot. Bonds2

About methyl 5-amino-1-phenylpyrazole-4-carboxylate

methyl 5-amino-1-phenylpyrazole-4-carboxylate (PubChem CID 4191879) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl 5-amino-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-phenylpyrazole-4-carboxylate
PubChem CID4191879
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl 5-amino-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1N
InChIInChI=1S/C11H11N3O2/c1-16-11(15)9-7-13-14(10(9)12)8-5-3-2-4-6-8/h2-7H,12H2,1H3
InChIKeyOTNRBFVNDLYVEK-UHFFFAOYSA-N
XLogP1.24
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-phenylpyrazole-4-carboxylate (CID 4191879) is methyl 5-amino-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1N.
What is the InChIKey of methyl 5-amino-1-phenylpyrazole-4-carboxylate?
The InChIKey is OTNRBFVNDLYVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-16-11(15)9-7-13-14(10(9)12)8-5-3-2-4-6-8/h2-7H,12H2,1H3.
What are the key properties of methyl 5-amino-1-phenylpyrazole-4-carboxylate?
methyl 5-amino-1-phenylpyrazole-4-carboxylate has a molecular weight of 217.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4191879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).