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

C17H17ClN4O3 — CID 168547198

IUPACmethyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(=O)C(C)C)c(Cl)c1
InChIInChI=1S/C17H17ClN4O3/c1-9(2)16(23)21-13-5-4-11(6-12(13)18)22-8-10(7-19)14(20)15(22)17(24)25-3/h4-6,8-9H,20H2,1-3H3,(H,21,23)
InChIKeyFLGIMRYZJVOHAM-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.97
Rot. Bonds4

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

methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168547198) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168547198
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Namemethyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(=O)C(C)C)c(Cl)c1
InChIInChI=1S/C17H17ClN4O3/c1-9(2)16(23)21-13-5-4-11(6-12(13)18)22-8-10(7-19)14(20)15(22)17(24)25-3/h4-6,8-9H,20H2,1-3H3,(H,21,23)
InChIKeyFLGIMRYZJVOHAM-UHFFFAOYSA-N
XLogP2.97
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-1-(3-chloro-4-nitrophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545761
methyl 3-amino-1-[3-chloro-4-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547504
methyl 3-amino-1-[4-chloro-3-(ethylcarbamoyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546286
methyl 3-amino-1-(4-chloro-3,5-dimethylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549288
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 1-(4-acetamido-3-chloro-5-fluorophenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547115
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-(6-fluoronaphthalen-2-yl)pyrrole-2-carboxylate
CID 168547295
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 1-(3-acetylphenyl)-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550440
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168547198) is methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(NC(=O)C(C)C)c(Cl)c1.
What is the InChIKey of methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is FLGIMRYZJVOHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-9(2)16(23)21-13-5-4-11(6-12(13)18)22-8-10(7-19)14(20)15(22)17(24)25-3/h4-6,8-9H,20H2,1-3H3,(H,21,23).
What are the key properties of methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[3-chloro-4-(2-methylpropanoylamino)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168547198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).