2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H14N4O5 — CID 120686661

IUPAC2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCc3ccccc3C2C(=O)O)n1
InChIInChI=1S/C15H14N4O5/c1-17-8-11(19(23)24)12(16-17)14(20)18-7-6-9-4-2-3-5-10(9)13(18)15(21)22/h2-5,8,13H,6-7H2,1H3,(H,21,22)
InChIKeyWAQKWXGQDQPDGO-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.15
Rot. Bonds3

About 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 120686661) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID120686661
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Name2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)N2CCc3ccccc3C2C(=O)O)n1
InChIInChI=1S/C15H14N4O5/c1-17-8-11(19(23)24)12(16-17)14(20)18-7-6-9-4-2-3-5-10(9)13(18)15(21)22/h2-5,8,13H,6-7H2,1H3,(H,21,22)
InChIKeyWAQKWXGQDQPDGO-UHFFFAOYSA-N
XLogP1.15
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 120686661) is 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is Cn1cc([N+](=O)[O-])c(C(=O)N2CCc3ccccc3C2C(=O)O)n1.
What is the InChIKey of 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is WAQKWXGQDQPDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-17-8-11(19(23)24)12(16-17)14(20)18-7-6-9-4-2-3-5-10(9)13(18)15(21)22/h2-5,8,13H,6-7H2,1H3,(H,21,22).
What are the key properties of 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 330.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-nitropyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 120686661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).