1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid

C24H23N5O2 — CID 56656093

IUPAC1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(Nc3ccccc3)c3cc(C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C24H23N5O2/c30-23(31)18-14-25-29(15-18)24-27-21-12-11-17(16-7-3-1-4-8-16)13-20(21)22(28-24)26-19-9-5-2-6-10-19/h2,5-6,9-16H,1,3-4,7-8H2,(H,30,31)(H,26,27,28)
InChIKeyYLUCDAOZDDAVBF-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.30
Rot. Bonds5

About 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid

1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid (PubChem CID 56656093) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid
PubChem CID56656093
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(Nc3ccccc3)c3cc(C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C24H23N5O2/c30-23(31)18-14-25-29(15-18)24-27-21-12-11-17(16-7-3-1-4-8-16)13-20(21)22(28-24)26-19-9-5-2-6-10-19/h2,5-6,9-16H,1,3-4,7-8H2,(H,30,31)(H,26,27,28)
InChIKeyYLUCDAOZDDAVBF-UHFFFAOYSA-N
XLogP5.30
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid (CID 56656093) is 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(Nc3ccccc3)c3cc(C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is YLUCDAOZDDAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c30-23(31)18-14-25-29(15-18)24-27-21-12-11-17(16-7-3-1-4-8-16)13-20(21)22(28-24)26-19-9-5-2-6-10-19/h2,5-6,9-16H,1,3-4,7-8H2,(H,30,31)(H,26,27,28).
What are the key properties of 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid?
1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 413.48 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilino-6-cyclohexylquinazolin-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 56656093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).