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

C16H18N6O4 — CID 168561043

IUPACmethyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(-c3nnn(C)n3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H18N6O4/c1-21-19-14(18-20-21)10-4-3-5-11(8-10)17-13-12(16(25)26-2)9-22(6-7-23)15(13)24/h3-5,8,17,23H,6-7,9H2,1-2H3
InChIKeyPQZBODWIBUTQCE-UHFFFAOYSA-N
MW358.36 g/mol
LogP-0.45
Rot. Bonds6

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

methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561043) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561043
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(-c3nnn(C)n3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H18N6O4/c1-21-19-14(18-20-21)10-4-3-5-11(8-10)17-13-12(16(25)26-2)9-22(6-7-23)15(13)24/h3-5,8,17,23H,6-7,9H2,1-2H3
InChIKeyPQZBODWIBUTQCE-UHFFFAOYSA-N
XLogP-0.45
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 1-(2-hydroxyethyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565559
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562360
2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid
CID 168565214
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid
CID 168564921
methyl 1-(2-hydroxyethyl)-4-[3-(3-methoxy-3-oxopropyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561848
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
CID 168563127
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168565201

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168561043) is methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(-c3nnn(C)n3)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is PQZBODWIBUTQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-21-19-14(18-20-21)10-4-3-5-11(8-10)17-13-12(16(25)26-2)9-22(6-7-23)15(13)24/h3-5,8,17,23H,6-7,9H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 358.36 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).