1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid

C11H12N4O4 — CID 103003647

IUPAC1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
SMILESCn1nccc1CCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12N4O4/c1-13-8(2-4-12-13)3-5-14-7-9(15(18)19)6-10(14)11(16)17/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyFHXVNENDVJTRFV-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.07
Rot. Bonds5

About 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid

1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 103003647) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID103003647
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
SMILESCn1nccc1CCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H12N4O4/c1-13-8(2-4-12-13)3-5-14-7-9(15(18)19)6-10(14)11(16)17/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyFHXVNENDVJTRFV-UHFFFAOYSA-N
XLogP1.07
TPSA103.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.07
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

1-Methyl-4-nitropyrrole-2-carboxylic acid
CID 2736915
Methyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
CID 2759930
Methyl 1-methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylate
CID 592893
1-Methyl-4-(1-methyl-4-nitropyrrole-2-carboxamido)pyrrole-2-carboxylic acid
CID 404110
1-(2-nitrophenyl)-1H-pyrazole-3-carboxylic acid
CID 19624553
1-Propyl-4-nitropyrrole-2-carboxylic acid
CID 15748452
Ethyl 1-methyl-4-nitro-1H-pyrrole-2-carboxylate
CID 10442704
1-Methyl-4-[1-methyl-4-[1-methyl-4-nitropyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxylic acid
CID 11729362
1-Ethyl-4-nitropyrrole-2-carboxylic acid
CID 21880755
1-Methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 101942300
N-(2-nitrophenyl)pyrrole-2-carboxylic acid
CID 86016048
1-[(4-Fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292954

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid (CID 103003647) is 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid is Cn1nccc1CCn1cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is FHXVNENDVJTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-13-8(2-4-12-13)3-5-14-7-9(15(18)19)6-10(14)11(16)17/h2,4,6-7H,3,5H2,1H3,(H,16,17).
What are the key properties of 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid?
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 103003647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).