methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate

C16H16N4O3 — CID 168548008

IUPACmethyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
SMILESCNC(=O)Cc1ccccc1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C16H16N4O3/c1-19-13(21)7-10-5-3-4-6-12(10)20-9-11(8-17)14(18)15(20)16(22)23-2/h3-6,9H,7,18H2,1-2H3,(H,19,21)
InChIKeyDETLTNSNLIGOIC-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.01
Rot. Bonds4

About methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168548008) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
PubChem CID168548008
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Namemethyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
SMILESCNC(=O)Cc1ccccc1-n1cc(C#N)c(N)c1C(=O)OC
InChIInChI=1S/C16H16N4O3/c1-19-13(21)7-10-5-3-4-6-12(10)20-9-11(8-17)14(18)15(20)16(22)23-2/h3-6,9H,7,18H2,1-2H3,(H,19,21)
InChIKeyDETLTNSNLIGOIC-UHFFFAOYSA-N
XLogP1.01
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-(4-fluorophenyl)phenyl]pyrrole-2-carboxylate
CID 168546760
methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
CID 168550163
methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707
methyl 3-amino-4-cyano-1-[2-[(3-fluorophenyl)methylsulfanyl]phenyl]pyrrole-2-carboxylate
CID 168546914
methyl 3-amino-4-cyano-1-[2-(5-methylfuran-2-yl)phenyl]pyrrole-2-carboxylate
CID 168547447
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
CID 168547239

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate (CID 168548008) is methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate is CNC(=O)Cc1ccccc1-n1cc(C#N)c(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is DETLTNSNLIGOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-19-13(21)7-10-5-3-4-6-12(10)20-9-11(8-17)14(18)15(20)16(22)23-2/h3-6,9H,7,18H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).