1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide

C20H18FN3O3 — CID 3863533

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2cccc([N+](=O)[O-])c2)n1CCc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3/c1-13-18(20(22)25)12-19(15-3-2-4-17(11-15)24(26)27)23(13)10-9-14-5-7-16(21)8-6-14/h2-8,11-12H,9-10H2,1H3,(H2,22,25)
InChIKeyUXKNEBHCPHKGSE-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.85
Rot. Bonds6

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide

1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide (PubChem CID 3863533) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
PubChem CID3863533
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(-c2cccc([N+](=O)[O-])c2)n1CCc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3/c1-13-18(20(22)25)12-19(15-3-2-4-17(11-15)24(26)27)23(13)10-9-14-5-7-16(21)8-6-14/h2-8,11-12H,9-10H2,1H3,(H2,22,25)
InChIKeyUXKNEBHCPHKGSE-UHFFFAOYSA-N
XLogP3.85
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799937
1-(furan-2-ylmethyl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3346250
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3860213
1-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxamide
CID 3351123
5-(3-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3827290
1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799832
2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide
CID 3346252
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(2-phenyl-1,3-thiazol-4-yl)pyrrole-3-carboxamide
CID 134081995
1-[2-(3-chlorophenyl)ethyl]-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3811310
2-[4-(3-nitrophenyl)phenyl]ethanamine
CID 54428619

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide (CID 3863533) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(-c2cccc([N+](=O)[O-])c2)n1CCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The InChIKey is UXKNEBHCPHKGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-13-18(20(22)25)12-19(15-3-2-4-17(11-15)24(26)27)23(13)10-9-14-5-7-16(21)8-6-14/h2-8,11-12H,9-10H2,1H3,(H2,22,25).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3863533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).