propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H29ClN4O4 — CID 55768607

IUPACpropan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)CC2)cc1Cl
InChIInChI=1S/C23H29ClN4O4/c1-13(2)32-22(30)19-15(4)20(25-16(19)5)21(29)27-8-10-28(11-9-27)23(31)26-17-7-6-14(3)18(24)12-17/h6-7,12-13,25H,8-11H2,1-5H3,(H,26,31)
InChIKeyWKSLWFHRTCWGHG-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.15
Rot. Bonds4

About propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55768607) has the molecular formula C23H29ClN4O4 and a molecular weight of 460.96 g/mol. Its IUPAC name is propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55768607
Molecular FormulaC23H29ClN4O4
Molecular Weight460.96 g/mol
Exact Mass460.19
IUPAC Namepropan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1ccc(NC(=O)N2CCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)CC2)cc1Cl
InChIInChI=1S/C23H29ClN4O4/c1-13(2)32-22(30)19-15(4)20(25-16(19)5)21(29)27-8-10-28(11-9-27)23(31)26-17-7-6-14(3)18(24)12-17/h6-7,12-13,25H,8-11H2,1-5H3,(H,26,31)
InChIKeyWKSLWFHRTCWGHG-UHFFFAOYSA-N
XLogP4.15
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46533201
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
propan-2-yl 2,4-dimethyl-5-[(4-methyl-3-morpholin-4-ylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26787033
propan-2-yl 5-(4-cyclopentylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 134020604
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
propan-2-yl 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27665309
4-O-[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198709
2-O-[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46624279
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26720466
2-O-[2-(3-chloroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508957
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55768607) is propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1ccc(NC(=O)N2CCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)CC2)cc1Cl.
What is the InChIKey of propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WKSLWFHRTCWGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O4/c1-13(2)32-22(30)19-15(4)20(25-16(19)5)21(29)27-8-10-28(11-9-27)23(31)26-17-7-6-14(3)18(24)12-17/h6-7,12-13,25H,8-11H2,1-5H3,(H,26,31).
What are the key properties of propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 460.96 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[4-[(3-chloro-4-methylphenyl)carbamoyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55768607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).