1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

C14H14N4O4 — CID 82587224

IUPAC1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(C(=O)O)c2c1CCNC2
InChIInChI=1S/C14H14N4O4/c1-8-2-3-9(18(21)22)6-12(8)17-11-4-5-15-7-10(11)13(16-17)14(19)20/h2-3,6,15H,4-5,7H2,1H3,(H,19,20)
InChIKeySRESROVMFUBQMA-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.43
Rot. Bonds3

About 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid

1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (PubChem CID 82587224) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
PubChem CID82587224
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1-n1nc(C(=O)O)c2c1CCNC2
InChIInChI=1S/C14H14N4O4/c1-8-2-3-9(18(21)22)6-12(8)17-11-4-5-15-7-10(11)13(16-17)14(19)20/h2-3,6,15H,4-5,7H2,1H3,(H,19,20)
InChIKeySRESROVMFUBQMA-UHFFFAOYSA-N
XLogP1.43
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

5-amino-4-cyano-1-(2-methyl-5-nitrophenyl)pyrazole-3-carboxylic acid
CID 82589934
1-(2-methyl-5-nitrophenyl)-3-phenyl-6,7-dihydro-5H-indazol-4-one
CID 110458777
1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361785
1-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3338677
1-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82587168
1-(2-methyl-5-nitrophenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3890907
1-(2-methyl-5-nitrophenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3939473
3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4544796
1-(2-methyl-5-nitrophenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3982679
1-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4685979
1-(2-methyl-5-nitrophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4595747
5-acetyl-1-(4-methyl-2-nitrophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 110459215

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid (CID 82587224) is 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1-n1nc(C(=O)O)c2c1CCNC2.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
The InChIKey is SRESROVMFUBQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-8-2-3-9(18(21)22)6-12(8)17-11-4-5-15-7-10(11)13(16-17)14(19)20/h2-3,6,15H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid?
1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 82587224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).