1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid

C24H16ClN5O2 — CID 56656300

IUPAC1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(Nc3ccccc3Cl)c3cc(-c4ccccc4)ccc3n2)c1
InChIInChI=1S/C24H16ClN5O2/c25-19-8-4-5-9-21(19)27-22-18-12-16(15-6-2-1-3-7-15)10-11-20(18)28-24(29-22)30-14-17(13-26-30)23(31)32/h1-14H,(H,31,32)(H,27,28,29)
InChIKeyCCHPKKAKYIIIAA-UHFFFAOYSA-N
MW441.88 g/mol
LogP5.58
Rot. Bonds5

About 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56656300) has the molecular formula C24H16ClN5O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56656300
Molecular FormulaC24H16ClN5O2
Molecular Weight441.88 g/mol
Exact Mass441.10
IUPAC Name1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(Nc3ccccc3Cl)c3cc(-c4ccccc4)ccc3n2)c1
InChIInChI=1S/C24H16ClN5O2/c25-19-8-4-5-9-21(19)27-22-18-12-16(15-6-2-1-3-7-15)10-11-20(18)28-24(29-22)30-14-17(13-26-30)23(31)32/h1-14H,(H,31,32)(H,27,28,29)
InChIKeyCCHPKKAKYIIIAA-UHFFFAOYSA-N
XLogP5.58
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.88
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56656300) is 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(Nc3ccccc3Cl)c3cc(-c4ccccc4)ccc3n2)c1.
What is the InChIKey of 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is CCHPKKAKYIIIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O2/c25-19-8-4-5-9-21(19)27-22-18-12-16(15-6-2-1-3-7-15)10-11-20(18)28-24(29-22)30-14-17(13-26-30)23(31)32/h1-14H,(H,31,32)(H,27,28,29).
What are the key properties of 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 441.88 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroanilino)-6-phenylquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56656300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).