benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate

C17H15N3O2 — CID 61308676

IUPACbenzyl 1-(2-aminophenyl)pyrazole-3-carboxylate
SMILESNc1ccccc1-n1ccc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H15N3O2/c18-14-8-4-5-9-16(14)20-11-10-15(19-20)17(21)22-12-13-6-2-1-3-7-13/h1-11H,12,18H2
InChIKeyPVMNTJAGNDJBPZ-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.81
Rot. Bonds4

About benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate

benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate (PubChem CID 61308676) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-aminophenyl)pyrazole-3-carboxylate
PubChem CID61308676
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namebenzyl 1-(2-aminophenyl)pyrazole-3-carboxylate
SMILESNc1ccccc1-n1ccc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H15N3O2/c18-14-8-4-5-9-16(14)20-11-10-15(19-20)17(21)22-12-13-6-2-1-3-7-13/h1-11H,12,18H2
InChIKeyPVMNTJAGNDJBPZ-UHFFFAOYSA-N
XLogP2.81
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate (CID 61308676) is benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate is Nc1ccccc1-n1ccc(C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is PVMNTJAGNDJBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c18-14-8-4-5-9-16(14)20-11-10-15(19-20)17(21)22-12-13-6-2-1-3-7-13/h1-11H,12,18H2.
What are the key properties of benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate?
benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 61308676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).