N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C27H20ClN5O5S — CID 127049136

IUPACN-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCc1cccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C27H20ClN5O5S/c1-16-5-4-6-17(13-16)23-14-22(32-33(23)18-9-11-19(12-10-18)39(29,36)37)26(34)31-30-15-21-25(28)20-7-2-3-8-24(20)38-27(21)35/h2-15H,1H3,(H,31,34)(H2,29,36,37)/b30-15+
InChIKeyHAYNMANUJNGMAK-FJEPWZHXSA-N
MW562.01 g/mol
LogP4.02
Rot. Bonds6

About N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 127049136) has the molecular formula C27H20ClN5O5S and a molecular weight of 562.01 g/mol. Its IUPAC name is N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID127049136
Molecular FormulaC27H20ClN5O5S
Molecular Weight562.01 g/mol
Exact Mass561.09
IUPAC NameN-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCc1cccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C27H20ClN5O5S/c1-16-5-4-6-17(13-16)23-14-22(32-33(23)18-9-11-19(12-10-18)39(29,36)37)26(34)31-30-15-21-25(28)20-7-2-3-8-24(20)38-27(21)35/h2-15H,1H3,(H,31,34)(H2,29,36,37)/b30-15+
InChIKeyHAYNMANUJNGMAK-FJEPWZHXSA-N
XLogP4.02
TPSA149.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.01
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 127051924
N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(4-ethoxyphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 127051106
1-(4-sulfamoylphenyl)-5-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 164618454
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164628544
N-tert-butyl-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315560
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-(4-phenylphenyl)pyrazole-3-carboxamide
CID 137059532
4-[3-(3-methylphenyl)-4-oxochromen-2-yl]benzenesulfonamide
CID 18324999
5-(1-benzofuran-2-yl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid
CID 162670137
5-(4-methoxyphenyl)-N-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315479
4-[5-(3-chlorophenyl)-3-(morpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155546386
2-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 10003065
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1-(3-methylphenyl)-5-naphthalen-2-ylpyrazole-3-carboxamide
CID 137059878

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 127049136) is N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is Cc1cccc(-c2cc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)nn2-c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is HAYNMANUJNGMAK-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H20ClN5O5S/c1-16-5-4-6-17(13-16)23-14-22(32-33(23)18-9-11-19(12-10-18)39(29,36)37)26(34)31-30-15-21-25(28)20-7-2-3-8-24(20)38-27(21)35/h2-15H,1H3,(H,31,34)(H2,29,36,37)/b30-15+.
What are the key properties of N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 562.01 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-2-oxochromen-3-yl)methylideneamino]-5-(3-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 127049136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).