6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid

C21H16N6O2 — CID 71709461

IUPAC6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)O)nc2c3cccnc3nn12
InChIInChI=1S/C21H16N6O2/c1-12-18(13(2)26(24-12)14-7-4-3-5-8-14)17-11-16(21(28)29)23-20-15-9-6-10-22-19(15)25-27(17)20/h3-11H,1-2H3,(H,28,29)
InChIKeyBGRYMDCOPCICEU-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.45
Rot. Bonds3

About 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid

6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid (PubChem CID 71709461) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid
PubChem CID71709461
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)O)nc2c3cccnc3nn12
InChIInChI=1S/C21H16N6O2/c1-12-18(13(2)26(24-12)14-7-4-3-5-8-14)17-11-16(21(28)29)23-20-15-9-6-10-22-19(15)25-27(17)20/h3-11H,1-2H3,(H,28,29)
InChIKeyBGRYMDCOPCICEU-UHFFFAOYSA-N
XLogP3.45
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid?
The IUPAC name of 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid (CID 71709461) is 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid.
What is the SMILES notation for 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid?
The canonical SMILES for 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid is Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)O)nc2c3cccnc3nn12.
What is the InChIKey of 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid?
The InChIKey is BGRYMDCOPCICEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2/c1-12-18(13(2)26(24-12)14-7-4-3-5-8-14)17-11-16(21(28)29)23-20-15-9-6-10-22-19(15)25-27(17)20/h3-11H,1-2H3,(H,28,29).
What are the key properties of 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid?
6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-4-carboxylic acid is sourced from PubChem (CID 71709461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).