methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate

C20H19N5O4 — CID 168561771

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nn(-c4ccccc4)nc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H19N5O4/c1-29-20(28)15-12-24(9-10-26)19(27)18(15)21-13-7-8-16-17(11-13)23-25(22-16)14-5-3-2-4-6-14/h2-8,11,21,26H,9-10,12H2,1H3
InChIKeyPQDVXCZEZNQUQC-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.09
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate (PubChem CID 168561771) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
PubChem CID168561771
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nn(-c4ccccc4)nc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C20H19N5O4/c1-29-20(28)15-12-24(9-10-26)19(27)18(15)21-13-7-8-16-17(11-13)23-25(22-16)14-5-3-2-4-6-14/h2-8,11,21,26H,9-10,12H2,1H3
InChIKeyPQDVXCZEZNQUQC-UHFFFAOYSA-N
XLogP1.09
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate (CID 168561771) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3nn(-c4ccccc4)nc3c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate?
The InChIKey is PQDVXCZEZNQUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-29-20(28)15-12-24(9-10-26)19(27)18(15)21-13-7-8-16-17(11-13)23-25(22-16)14-5-3-2-4-6-14/h2-8,11,21,26H,9-10,12H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate has a molecular weight of 393.40 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).