methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate

C26H24ClN5O3 — CID 168548612

IUPACmethyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)ccc1N1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C26H24ClN5O3/c1-35-26(34)25-24(29)19(16-28)17-32(25)22-15-20(27)8-9-21(22)30-11-13-31(14-12-30)23(33)10-7-18-5-3-2-4-6-18/h2-10,15,17H,11-14,29H2,1H3
InChIKeyHNYJMYATWBZNHA-UHFFFAOYSA-N
MW489.96 g/mol
LogP3.73
Rot. Bonds5

About methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168548612) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168548612
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Namemethyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)ccc1N1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C26H24ClN5O3/c1-35-26(34)25-24(29)19(16-28)17-32(25)22-15-20(27)8-9-21(22)30-11-13-31(14-12-30)23(33)10-7-18-5-3-2-4-6-18/h2-10,15,17H,11-14,29H2,1H3
InChIKeyHNYJMYATWBZNHA-UHFFFAOYSA-N
XLogP3.73
TPSA104.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-1-(4-chloro-2-iodophenyl)-4-cyanopyrrole-2-carboxylate
CID 168511790
methyl 3-amino-1-[5-chloro-2-(1-phenylethylamino)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546931
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-(5-chloro-2,3-difluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168550243
1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 169354415
methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547279
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-bromophenyl]piperazine-1-carboxylate
CID 168547971
methyl 3-amino-4-cyano-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrole-2-carboxylate
CID 168548314
methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548745
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate (CID 168548612) is methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(Cl)ccc1N1CCN(C(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is HNYJMYATWBZNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-35-26(34)25-24(29)19(16-28)17-32(25)22-15-20(27)8-9-21(22)30-11-13-31(14-12-30)23(33)10-7-18-5-3-2-4-6-18/h2-10,15,17H,11-14,29H2,1H3.
What are the key properties of methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 489.96 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).