2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid

C20H17N3O6 — CID 174678957

IUPAC2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(Cn2nc(C3CC3)c3c([N+](=O)[O-])cccc32)c(C(=O)O)c1
InChIInChI=1S/C20H17N3O6/c1-10-7-12(19(24)25)14(13(8-10)20(26)27)9-22-15-3-2-4-16(23(28)29)17(15)18(21-22)11-5-6-11/h2-4,7-8,11H,5-6,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyBWORGCJFAIPGQR-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.58
Rot. Bonds6

About 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid

2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174678957) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID174678957
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C(=O)O)c(Cn2nc(C3CC3)c3c([N+](=O)[O-])cccc32)c(C(=O)O)c1
InChIInChI=1S/C20H17N3O6/c1-10-7-12(19(24)25)14(13(8-10)20(26)27)9-22-15-3-2-4-16(23(28)29)17(15)18(21-22)11-5-6-11/h2-4,7-8,11H,5-6,9H2,1H3,(H,24,25)(H,26,27)
InChIKeyBWORGCJFAIPGQR-UHFFFAOYSA-N
XLogP3.58
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.58
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

1-benzyl-3-cyclopropyl-4-nitroindazole
CID 67260039
1-benzyl-3-iodo-4-nitroindazole
CID 67259890
1-benzyl-3-bromo-4-nitroindazole
CID 67261440
3-cyclopropyl-6-phenyl-1-propylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 19620013
1-cyclopropyl-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 70458154
ethyl 2-(3-bromo-4-nitroindazol-1-yl)acetate
CID 67261176
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
5-(3-cyclopropylpyrazol-1-yl)-4-fluoro-2-nitrobenzoic acid
CID 62494806
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid
CID 67255308
4-nitro-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylic acid
CID 107345720
methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate
CID 133460163

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid (CID 174678957) is 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid is Cc1cc(C(=O)O)c(Cn2nc(C3CC3)c3c([N+](=O)[O-])cccc32)c(C(=O)O)c1.
What is the InChIKey of 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is BWORGCJFAIPGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-10-7-12(19(24)25)14(13(8-10)20(26)27)9-22-15-3-2-4-16(23(28)29)17(15)18(21-22)11-5-6-11/h2-4,7-8,11H,5-6,9H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid?
2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 395.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-4-nitroindazol-1-yl)methyl]-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174678957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).