ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate

C24H25N3O5 — CID 43954604

IUPACethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H25N3O5/c1-5-32-24(29)22-16(3)21(17(4)26(22)14-18-9-7-6-8-10-18)23(28)25-20-13-19(27(30)31)12-11-15(20)2/h6-13H,5,14H2,1-4H3,(H,25,28)
InChIKeyXZDNIHINJVSTHP-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.80
Rot. Bonds7

About ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate

ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate (PubChem CID 43954604) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
PubChem CID43954604
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)n1Cc1ccccc1
InChIInChI=1S/C24H25N3O5/c1-5-32-24(29)22-16(3)21(17(4)26(22)14-18-9-7-6-8-10-18)23(28)25-20-13-19(27(30)31)12-11-15(20)2/h6-13H,5,14H2,1-4H3,(H,25,28)
InChIKeyXZDNIHINJVSTHP-UHFFFAOYSA-N
XLogP4.80
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
dimethyl 2-[(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)amino]benzene-1,4-dicarboxylate
CID 43954610
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
CID 43025487
ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43953979
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
2,6-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 4534169
ethyl 1-benzyl-3,5-dimethyl-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]pyrrole-2-carboxylate
CID 43954612
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate (CID 43954604) is ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The InChIKey is XZDNIHINJVSTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-5-32-24(29)22-16(3)21(17(4)26(22)14-18-9-7-6-8-10-18)23(28)25-20-13-19(27(30)31)12-11-15(20)2/h6-13H,5,14H2,1-4H3,(H,25,28).
What are the key properties of ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 43954604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).