2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C30H24N4O4 — CID 166111596

IUPAC2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cn(-c4ccc(C#N)cc4)nc3C)cc(=O)c2c1
InChIInChI=1S/C30H24N4O4/c1-17-12-23(18(2)32-26-7-5-4-6-22(26)30(36)37)29-24(13-17)27(35)14-28(38-29)25-16-34(33-19(25)3)21-10-8-20(15-31)9-11-21/h4-14,16,18,32H,1-3H3,(H,36,37)
InChIKeyONPLWAIBBIBGME-UHFFFAOYSA-N
MW504.55 g/mol
LogP6.01
Rot. Bonds6

About 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 166111596) has the molecular formula C30H24N4O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID166111596
Molecular FormulaC30H24N4O4
Molecular Weight504.55 g/mol
Exact Mass504.18
IUPAC Name2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cn(-c4ccc(C#N)cc4)nc3C)cc(=O)c2c1
InChIInChI=1S/C30H24N4O4/c1-17-12-23(18(2)32-26-7-5-4-6-22(26)30(36)37)29-24(13-17)27(35)14-28(38-29)25-16-34(33-19(25)3)21-10-8-20(15-31)9-11-21/h4-14,16,18,32H,1-3H3,(H,36,37)
InChIKeyONPLWAIBBIBGME-UHFFFAOYSA-N
XLogP6.01
TPSA121.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

2-[1-[2-[1-(3-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111541
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[2-[1-(4-methoxyphenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166589489
6-[1-[2-[1-(4-cyanophenyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 166111612
2-[1-[2-[1-(6-cyano-3-pyridinyl)pyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 166111646
2-[1-[6-methyl-2-(2-methylpyrazolo[1,5-a]pyridin-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146863
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-(2-furo[2,3-c]pyridin-2-yl-6-methyl-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 166146519
2-[1-(6-methyl-4-oxo-2-pyrrolo[1,2-a]pyrazin-1-ylchromen-8-yl)ethylamino]benzoic acid
CID 166146762
2-[1-[2-[(Z)-1-[(4-cyanophenyl)methyldiazenyl]prop-1-enyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111726
2-[[(1R)-1-[2-[4-(1-cyanocyclopropyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589422

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 166111596) is 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cn(-c4ccc(C#N)cc4)nc3C)cc(=O)c2c1.
What is the InChIKey of 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is ONPLWAIBBIBGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O4/c1-17-12-23(18(2)32-26-7-5-4-6-22(26)30(36)37)29-24(13-17)27(35)14-28(38-29)25-16-34(33-19(25)3)21-10-8-20(15-31)9-11-21/h4-14,16,18,32H,1-3H3,(H,36,37).
What are the key properties of 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 504.55 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[1-(4-cyanophenyl)-3-methylpyrazol-4-yl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166111596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).