8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one

C26H21ClN2O5S — CID 71574879

IUPAC8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccc(C)cc2)C1
InChIInChI=1S/C26H21ClN2O5S/c1-16-3-5-17(6-4-16)22-15-21(28-29(22)35(31,32)20-11-9-19(27)10-12-20)25-23(33-2)13-7-18-8-14-24(30)34-26(18)25/h3-14,22H,15H2,1-2H3
InChIKeyYZGXHLJMDXHAAO-UHFFFAOYSA-N
MW508.98 g/mol
LogP5.30
Rot. Bonds5

About 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one

8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one (PubChem CID 71574879) has the molecular formula C26H21ClN2O5S and a molecular weight of 508.98 g/mol. Its IUPAC name is 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
PubChem CID71574879
Molecular FormulaC26H21ClN2O5S
Molecular Weight508.98 g/mol
Exact Mass508.09
IUPAC Name8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccc(C)cc2)C1
InChIInChI=1S/C26H21ClN2O5S/c1-16-3-5-17(6-4-16)22-15-21(28-29(22)35(31,32)20-11-9-19(27)10-12-20)25-23(33-2)13-7-18-8-14-24(30)34-26(18)25/h3-14,22H,15H2,1-2H3
InChIKeyYZGXHLJMDXHAAO-UHFFFAOYSA-N
XLogP5.30
TPSA89.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The IUPAC name of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one (CID 71574879) is 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one.
What is the SMILES notation for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The canonical SMILES for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccc(C)cc2)C1.
What is the InChIKey of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
The InChIKey is YZGXHLJMDXHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S/c1-16-3-5-17(6-4-16)22-15-21(28-29(22)35(31,32)20-11-9-19(27)10-12-20)25-23(33-2)13-7-18-8-14-24(30)34-26(18)25/h3-14,22H,15H2,1-2H3.
What are the key properties of 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one?
8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one has a molecular weight of 508.98 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-7-methoxychromen-2-one is sourced from PubChem (CID 71574879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).