benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate

C13H11N5O3 — CID 10913091

IUPACbenzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate
SMILESCn1cc(NC=O)cc1C(=O)On1nnc2ccccc21
InChIInChI=1S/C13H11N5O3/c1-17-7-9(14-8-19)6-12(17)13(20)21-18-11-5-3-2-4-10(11)15-16-18/h2-8H,1H3,(H,14,19)
InChIKeyQHEYZUKUMFDOQB-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.61
Rot. Bonds4

About benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate

benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate (PubChem CID 10913091) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate
PubChem CID10913091
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Namebenzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate
SMILESCn1cc(NC=O)cc1C(=O)On1nnc2ccccc21
InChIInChI=1S/C13H11N5O3/c1-17-7-9(14-8-19)6-12(17)13(20)21-18-11-5-3-2-4-10(11)15-16-18/h2-8H,1H3,(H,14,19)
InChIKeyQHEYZUKUMFDOQB-UHFFFAOYSA-N
XLogP0.61
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate (CID 10913091) is benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate is Cn1cc(NC=O)cc1C(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate?
The InChIKey is QHEYZUKUMFDOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-17-7-9(14-8-19)6-12(17)13(20)21-18-11-5-3-2-4-10(11)15-16-18/h2-8H,1H3,(H,14,19).
What are the key properties of benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate?
benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate has a molecular weight of 285.26 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-formamido-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 10913091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).