5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid

C26H21N3O4 — CID 168966645

IUPAC5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(CN2C(=O)c3cccc4c(-n5ncc(C(=O)O)c5C5CC5)ccc2c34)cc1
InChIInChI=1S/C26H21N3O4/c1-33-17-9-5-15(6-10-17)14-28-22-12-11-21(18-3-2-4-19(23(18)22)25(28)30)29-24(16-7-8-16)20(13-27-29)26(31)32/h2-6,9-13,16H,7-8,14H2,1H3,(H,31,32)
InChIKeyPQQDYZSMUMLPGR-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.77
Rot. Bonds6

About 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid

5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid (PubChem CID 168966645) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid
PubChem CID168966645
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid
SMILESCOc1ccc(CN2C(=O)c3cccc4c(-n5ncc(C(=O)O)c5C5CC5)ccc2c34)cc1
InChIInChI=1S/C26H21N3O4/c1-33-17-9-5-15(6-10-17)14-28-22-12-11-21(18-3-2-4-19(23(18)22)25(28)30)29-24(16-7-8-16)20(13-27-29)26(31)32/h2-6,9-13,16H,7-8,14H2,1H3,(H,31,32)
InChIKeyPQQDYZSMUMLPGR-UHFFFAOYSA-N
XLogP4.77
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid (CID 168966645) is 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid is COc1ccc(CN2C(=O)c3cccc4c(-n5ncc(C(=O)O)c5C5CC5)ccc2c34)cc1.
What is the InChIKey of 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid?
The InChIKey is PQQDYZSMUMLPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-33-17-9-5-15(6-10-17)14-28-22-12-11-21(18-3-2-4-19(23(18)22)25(28)30)29-24(16-7-8-16)20(13-27-29)26(31)32/h2-6,9-13,16H,7-8,14H2,1H3,(H,31,32).
What are the key properties of 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid?
5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 168966645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).