2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C24H17ClN4O3 — CID 71482435

IUPAC2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C24H17ClN4O3/c1-12-8-9-17-15(10-12)21-20(24(30)31-17)19(16(11-26)23(27)32-21)18-13(2)28-29(22(18)25)14-6-4-3-5-7-14/h3-10,19H,27H2,1-2H3
InChIKeyLEOZNTSWGRIPLG-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.47
Rot. Bonds2

About 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 71482435) has the molecular formula C24H17ClN4O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID71482435
Molecular FormulaC24H17ClN4O3
Molecular Weight444.88 g/mol
Exact Mass444.10
IUPAC Name2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C24H17ClN4O3/c1-12-8-9-17-15(10-12)21-20(24(30)31-17)19(16(11-26)23(27)32-21)18-13(2)28-29(22(18)25)14-6-4-3-5-7-14/h3-10,19H,27H2,1-2H3
InChIKeyLEOZNTSWGRIPLG-UHFFFAOYSA-N
XLogP4.47
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 71482431
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
2-amino-4-(6-methoxy-2-phenylsulfanylquinolin-3-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 71594444
2-amino-9-methyl-4-[6-methyl-2-(4-methylphenyl)sulfanylquinolin-3-yl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 71594276
ethyl (4R)-6-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1089598
2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3118451
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1039920
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
2-amino-9-fluoro-4-[4-(2-methylphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 142491734
(4R)-2-amino-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 673966

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 71482435) is 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is Cc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is LEOZNTSWGRIPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O3/c1-12-8-9-17-15(10-12)21-20(24(30)31-17)19(16(11-26)23(27)32-21)18-13(2)28-29(22(18)25)14-6-4-3-5-7-14/h3-10,19H,27H2,1-2H3.
What are the key properties of 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 444.88 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-9-methyl-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 71482435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).