1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid

C18H18N4O2 — CID 51353054

IUPAC1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C18H18N4O2/c1-18(2,3)11-21-9-12(7-19)15-6-14(4-5-16(15)21)22-10-13(8-20-22)17(23)24/h4-6,8-10H,11H2,1-3H3,(H,23,24)
InChIKeyZVYXUWSRXIVRLC-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.44
Rot. Bonds3

About 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid

1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid (PubChem CID 51353054) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid
PubChem CID51353054
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIInChI=1S/C18H18N4O2/c1-18(2,3)11-21-9-12(7-19)15-6-14(4-5-16(15)21)22-10-13(8-20-22)17(23)24/h4-6,8-10H,11H2,1-3H3,(H,23,24)
InChIKeyZVYXUWSRXIVRLC-UHFFFAOYSA-N
XLogP3.44
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid (CID 51353054) is 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid is CC(C)(C)Cn1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21.
What is the InChIKey of 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is ZVYXUWSRXIVRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-18(2,3)11-21-9-12(7-19)15-6-14(4-5-16(15)21)22-10-13(8-20-22)17(23)24/h4-6,8-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid?
1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-(2,2-dimethylpropyl)indol-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 51353054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).