methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C16H17ClN2O3 — CID 26114629

IUPACmethyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C16H17ClN2O3/c1-8-7-11(17)5-6-12(8)19-15(20)14-9(2)13(10(3)18-14)16(21)22-4/h5-7,18H,1-4H3,(H,19,20)
InChIKeyQOYUSKGJGYMKGW-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.63
Rot. Bonds3

About methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 26114629) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID26114629
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Namemethyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2C)c1C
InChIInChI=1S/C16H17ClN2O3/c1-8-7-11(17)5-6-12(8)19-15(20)14-9(2)13(10(3)18-14)16(21)22-4/h5-7,18H,1-4H3,(H,19,20)
InChIKeyQOYUSKGJGYMKGW-UHFFFAOYSA-N
XLogP3.63
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
methyl 5-[(4-benzamido-2,5-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36553426
2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55896504
methyl 2,4-dimethyl-5-[(3-methylsulfonylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17463841
4-(azepan-1-ylsulfonyl)-N-(4-chloro-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 53059664
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
methyl 5-[2-(5-chloro-2-methoxyanilino)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4876296
ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35355170
methyl 5-[[4-(dimethylamino)-3,5-difluorophenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55862419
methyl 5-[(2-chloro-4-methylphenyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 30848189
2-O-(4-chloro-2-methylphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755697
4-acetyl-N-(4-butoxy-2-methylphenyl)-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 52719722

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 26114629) is methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)cc2C)c1C.
What is the InChIKey of methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QOYUSKGJGYMKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-8-7-11(17)5-6-12(8)19-15(20)14-9(2)13(10(3)18-14)16(21)22-4/h5-7,18H,1-4H3,(H,19,20).
What are the key properties of methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 26114629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).