(4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide

C24H22FN3O5S2 — CID 97033742

IUPAC(4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)N2C[C@H](c3ccc(S(C)(=O)=O)cc3)C(c3ccc(F)cc3)=N2)cc1
InChIInChI=1S/C24H22FN3O5S2/c1-34(30,31)20-11-5-16(6-12-20)22-15-28(27-23(22)17-3-7-18(25)8-4-17)24(29)26-19-9-13-21(14-10-19)35(2,32)33/h3-14,22H,15H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyBFDPMDNXFDWJRX-JOCHJYFZSA-N
MW515.59 g/mol
LogP3.67
Rot. Bonds5

About (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide

(4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 97033742) has the molecular formula C24H22FN3O5S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID97033742
Molecular FormulaC24H22FN3O5S2
Molecular Weight515.59 g/mol
Exact Mass515.10
IUPAC Name(4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)N2C[C@H](c3ccc(S(C)(=O)=O)cc3)C(c3ccc(F)cc3)=N2)cc1
InChIInChI=1S/C24H22FN3O5S2/c1-34(30,31)20-11-5-16(6-12-20)22-15-28(27-23(22)17-3-7-18(25)8-4-17)24(29)26-19-9-13-21(14-10-19)35(2,32)33/h3-14,22H,15H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyBFDPMDNXFDWJRX-JOCHJYFZSA-N
XLogP3.67
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 97033742) is (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide is CS(=O)(=O)c1ccc(NC(=O)N2C[C@H](c3ccc(S(C)(=O)=O)cc3)C(c3ccc(F)cc3)=N2)cc1.
What is the InChIKey of (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is BFDPMDNXFDWJRX-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22FN3O5S2/c1-34(30,31)20-11-5-16(6-12-20)22-15-28(27-23(22)17-3-7-18(25)8-4-17)24(29)26-19-9-13-21(14-10-19)35(2,32)33/h3-14,22H,15H2,1-2H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide?
(4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-fluorophenyl)-N,4-bis(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 97033742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).