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

C25H24ClN5O3 — CID 168548745

IUPACmethyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(Cl)c1N1CCN(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H24ClN5O3/c1-16-6-8-17(9-7-16)24(32)30-12-10-29(11-13-30)22-19(26)4-3-5-20(22)31-15-18(14-27)21(28)23(31)25(33)34-2/h3-9,15H,10-13,28H2,1-2H3
InChIKeyCRRNFMUUFGCJAL-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.64
Rot. Bonds4

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

methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168548745) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168548745
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Namemethyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc(Cl)c1N1CCN(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C25H24ClN5O3/c1-16-6-8-17(9-7-16)24(32)30-12-10-29(11-13-30)22-19(26)4-3-5-20(22)31-15-18(14-27)21(28)23(31)25(33)34-2/h3-9,15H,10-13,28H2,1-2H3
InChIKeyCRRNFMUUFGCJAL-UHFFFAOYSA-N
XLogP3.64
TPSA104.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546532
methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546919
methyl 3-amino-1-(2-chloro-6-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168545638
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate (CID 168548745) is methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc(Cl)c1N1CCN(C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is CRRNFMUUFGCJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-16-6-8-17(9-7-16)24(32)30-12-10-29(11-13-30)22-19(26)4-3-5-20(22)31-15-18(14-27)21(28)23(31)25(33)34-2/h3-9,15H,10-13,28H2,1-2H3.
What are the key properties of methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 477.95 g/mol, XLogP of 3.64, 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-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168548745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).