11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid

C20H16N2O3 — CID 140757488

IUPAC11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
SMILESCc1cnn(Cc2ccc3c(c2)C2OC3c3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C20H16N2O3/c1-11-8-21-22(9-11)10-12-2-4-14-16(6-12)18-15-5-3-13(20(23)24)7-17(15)19(14)25-18/h2-9,18-19H,10H2,1H3,(H,23,24)
InChIKeyTXWUQMASHQESSP-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.46
Rot. Bonds3

About 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid

11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid (PubChem CID 140757488) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
PubChem CID140757488
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
SMILESCc1cnn(Cc2ccc3c(c2)C2OC3c3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C20H16N2O3/c1-11-8-21-22(9-11)10-12-2-4-14-16(6-12)18-15-5-3-13(20(23)24)7-17(15)19(14)25-18/h2-9,18-19H,10H2,1H3,(H,23,24)
InChIKeyTXWUQMASHQESSP-UHFFFAOYSA-N
XLogP3.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid?
The IUPAC name of 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid (CID 140757488) is 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid.
What is the SMILES notation for 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid?
The canonical SMILES for 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid is Cc1cnn(Cc2ccc3c(c2)C2OC3c3cc(C(=O)O)ccc32)c1.
What is the InChIKey of 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid?
The InChIKey is TXWUQMASHQESSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-11-8-21-22(9-11)10-12-2-4-14-16(6-12)18-15-5-3-13(20(23)24)7-17(15)19(14)25-18/h2-9,18-19H,10H2,1H3,(H,23,24).
What are the key properties of 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid?
11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methylpyrazol-1-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid is sourced from PubChem (CID 140757488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).