methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate

C19H22ClN5O2 — CID 168546532

IUPACmethyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCCN1CCN(c2c(Cl)cccc2-n2cc(C#N)c(N)c2C(=O)OC)CC1
InChIInChI=1S/C19H22ClN5O2/c1-3-23-7-9-24(10-8-23)17-14(20)5-4-6-15(17)25-12-13(11-21)16(22)18(25)19(26)27-2/h4-6,12H,3,7-10,22H2,1-2H3
InChIKeyGBLGQNJCYAOUAK-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.51
Rot. Bonds4

About methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168546532) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168546532
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Namemethyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCCN1CCN(c2c(Cl)cccc2-n2cc(C#N)c(N)c2C(=O)OC)CC1
InChIInChI=1S/C19H22ClN5O2/c1-3-23-7-9-24(10-8-23)17-14(20)5-4-6-15(17)25-12-13(11-21)16(22)18(25)19(26)27-2/h4-6,12H,3,7-10,22H2,1-2H3
InChIKeyGBLGQNJCYAOUAK-UHFFFAOYSA-N
XLogP2.51
TPSA87.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548745
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648
methyl 3-amino-4-cyano-1-(2,6-dichloro-4-fluorophenyl)pyrrole-2-carboxylate
CID 168545878
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate
CID 168548436
methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168546532) is methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate is CCN1CCN(c2c(Cl)cccc2-n2cc(C#N)c(N)c2C(=O)OC)CC1.
What is the InChIKey of methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is GBLGQNJCYAOUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-3-23-7-9-24(10-8-23)17-14(20)5-4-6-15(17)25-12-13(11-21)16(22)18(25)19(26)27-2/h4-6,12H,3,7-10,22H2,1-2H3.
What are the key properties of methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).