5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid

C19H23N3O3 — CID 67377677

IUPAC5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)cn1Cc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C19H23N3O3/c1-14-10-17(19(24)25)13-22(14)12-15-4-3-5-16(11-15)18(23)21-8-6-20(2)7-9-21/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,24,25)
InChIKeyOSDDDXAKVABMFT-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.93
Rot. Bonds4

About 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid

5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid (PubChem CID 67377677) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid
PubChem CID67377677
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)cn1Cc1cccc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C19H23N3O3/c1-14-10-17(19(24)25)13-22(14)12-15-4-3-5-16(11-15)18(23)21-8-6-20(2)7-9-21/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,24,25)
InChIKeyOSDDDXAKVABMFT-UHFFFAOYSA-N
XLogP1.93
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylate
CID 70890130
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 67378021
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperazin-1-ylmethanone;dihydrochloride
CID 119402312
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822
[4-(aminomethyl)piperidin-1-yl]-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119423563
CID 174584749
CID 174584749
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 46054196
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid (CID 67377677) is 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid is Cc1cc(C(=O)O)cn1Cc1cccc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid?
The InChIKey is OSDDDXAKVABMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-10-17(19(24)25)13-22(14)12-15-4-3-5-16(11-15)18(23)21-8-6-20(2)7-9-21/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,24,25).
What are the key properties of 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid?
5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 67377677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).