1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide

C16H19N3O4 — CID 3799832

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
SMILESCOCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cc(C(N)=O)c1C
InChIInChI=1S/C16H19N3O4/c1-10(9-23-3)18-11(2)14(16(17)20)8-15(18)12-5-4-6-13(7-12)19(21)22/h4-8,10H,9H2,1-3H3,(H2,17,20)
InChIKeyKXKDXMIPWADHRF-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.68
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide

1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide (PubChem CID 3799832) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
PubChem CID3799832
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
SMILESCOCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cc(C(N)=O)c1C
InChIInChI=1S/C16H19N3O4/c1-10(9-23-3)18-11(2)14(16(17)20)8-15(18)12-5-4-6-13(7-12)19(21)22/h4-8,10H,9H2,1-3H3,(H2,17,20)
InChIKeyKXKDXMIPWADHRF-UHFFFAOYSA-N
XLogP2.68
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methyl-5-(3-nitrophenyl)-1-octan-2-ylpyrrole-3-carboxamide
CID 3346252
1-(furan-2-ylmethyl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3346250
1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3863533
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3799937
2-(2-methoxy-5-nitrophenoxy)-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931762
2-methyl-5-phenyl-1-propan-2-ylpyrrole-3-carboxamide
CID 3723866
4-[(2R)-1-methoxypropan-2-yl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 95154450
2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
CID 101187120
5-(3-cyanophenyl)-2-methyl-1-(4-phenylbutan-2-yl)pyrrole-3-carboxamide
CID 3807484
3-(aminomethyl)-1-(2-methoxyethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517042
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318
2-methyl-1-[(3-nitrophenyl)methyl]-5-phenylpyrrole-3-carboxylic acid
CID 18522188

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide (CID 3799832) is 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide is COCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cc(C(N)=O)c1C.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
The InChIKey is KXKDXMIPWADHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10(9-23-3)18-11(2)14(16(17)20)8-15(18)12-5-4-6-13(7-12)19(21)22/h4-8,10H,9H2,1-3H3,(H2,17,20).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide?
1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide has a molecular weight of 317.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 3799832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).