1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid

C27H23N3O2 — CID 141254456

IUPAC1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)n(Cc3ccccc3)n2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C27H23N3O2/c1-19-26(22-14-8-9-15-24(22)29(19)17-20-10-4-2-5-11-20)23-16-25(27(31)32)30(28-23)18-21-12-6-3-7-13-21/h2-16H,17-18H2,1H3,(H,31,32)
InChIKeyDNUGRTUJOUZOSL-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.61
Rot. Bonds6

About 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid

1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid (PubChem CID 141254456) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid
PubChem CID141254456
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)n(Cc3ccccc3)n2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C27H23N3O2/c1-19-26(22-14-8-9-15-24(22)29(19)17-20-10-4-2-5-11-20)23-16-25(27(31)32)30(28-23)18-21-12-6-3-7-13-21/h2-16H,17-18H2,1H3,(H,31,32)
InChIKeyDNUGRTUJOUZOSL-UHFFFAOYSA-N
XLogP5.61
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid (CID 141254456) is 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid is Cc1c(-c2cc(C(=O)O)n(Cc3ccccc3)n2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid?
The InChIKey is DNUGRTUJOUZOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-19-26(22-14-8-9-15-24(22)29(19)17-20-10-4-2-5-11-20)23-16-25(27(31)32)30(28-23)18-21-12-6-3-7-13-21/h2-16H,17-18H2,1H3,(H,31,32).
What are the key properties of 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid?
1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid has a molecular weight of 421.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-benzyl-2-methylindol-3-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 141254456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).