ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate

C13H12N4O2 — CID 11043346

IUPACethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-n2nnc3ccccc32)c[nH]1
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)11-7-9(8-14-11)17-12-6-4-3-5-10(12)15-16-17/h3-8,14H,2H2,1H3
InChIKeyHRDZFAQDBUNYSM-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.93
Rot. Bonds3

About ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate

ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate (PubChem CID 11043346) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate
PubChem CID11043346
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Nameethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(-n2nnc3ccccc32)c[nH]1
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)11-7-9(8-14-11)17-12-6-4-3-5-10(12)15-16-17/h3-8,14H,2H2,1H3
InChIKeyHRDZFAQDBUNYSM-UHFFFAOYSA-N
XLogP1.93
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(benzotriazol-1-yl)thiadiazole-4-carboxylate
CID 1499204
ethyl N-(benzotriazol-1-yl)carbamate
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benzotriazol-1-yl 4-amino-1H-pyrrole-2-carboxylate
CID 142333112
ethyl 4-(benzotriazol-1-yl)-3-nitrobenzoate
CID 37158614
benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate
CID 87429519
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
ethyl 2-(benzotriazol-1-yl)-2-ethoxyacetate
CID 3719273
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
ethyl 4-(pyridine-2-carbonyl)-1H-pyrrole-2-carboxylate
CID 168911940
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 4-(quinazolin-2-ylamino)-1H-pyrrole-2-carboxylate
CID 168990724

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate (CID 11043346) is ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(-n2nnc3ccccc32)c[nH]1.
What is the InChIKey of ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is HRDZFAQDBUNYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-19-13(18)11-7-9(8-14-11)17-12-6-4-3-5-10(12)15-16-17/h3-8,14H,2H2,1H3.
What are the key properties of ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate?
ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11043346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).