(4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide

C46H36ClN5O4S2 — CID 68687423

IUPAC(4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide
SMILESCSc1cc(-c2ccc(Oc3ccccc3)cc2)nn1C(=O)Nc1ccccc1.CSc1cc(-c2ccc(Oc3ccccc3)cc2)nn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S.C23H19N3O2S/c1-29-22-15-21(25-26(22)23(27)17-7-11-18(24)12-8-17)16-9-13-20(14-10-16)28-19-5-3-2-4-6-19;1-29-22-16-21(25-26(22)23(27)24-18-8-4-2-5-9-18)17-12-14-20(15-13-17)28-19-10-6-3-7-11-19/h2-15H,1H3;2-16H,1H3,(H,24,27)
InChIKeyCETQQTKBJQWXDE-UHFFFAOYSA-N
MW822.41 g/mol
LogP12.55
Rot. Bonds10

About (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide

(4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide (PubChem CID 68687423) has the molecular formula C46H36ClN5O4S2 and a molecular weight of 822.41 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide
PubChem CID68687423
Molecular FormulaC46H36ClN5O4S2
Molecular Weight822.41 g/mol
Exact Mass821.19
IUPAC Name(4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide
SMILESCSc1cc(-c2ccc(Oc3ccccc3)cc2)nn1C(=O)Nc1ccccc1.CSc1cc(-c2ccc(Oc3ccccc3)cc2)nn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClN2O2S.C23H19N3O2S/c1-29-22-15-21(25-26(22)23(27)17-7-11-18(24)12-8-17)16-9-13-20(14-10-16)28-19-5-3-2-4-6-19;1-29-22-16-21(25-26(22)23(27)24-18-8-4-2-5-9-18)17-12-14-20(15-13-17)28-19-10-6-3-7-11-19/h2-15H,1H3;2-16H,1H3,(H,24,27)
InChIKeyCETQQTKBJQWXDE-UHFFFAOYSA-N
XLogP12.55
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.41
LogP ≤ 512.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(4-chlorophenoxy)-3,5-dimethyl-N-phenylpyrazole-1-carboxamide
CID 2745789
3-(4-chlorophenyl)-4-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-1-carboxamide
CID 57036576
3-(4-chlorophenyl)-N-[4-(3-fluorophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57111578
N-[4-(4-chlorophenoxy)phenyl]-3-(4-fluorophenyl)-4-phenylpyrazole-1-carboxamide
CID 57211760
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CID 9497835
5-(4-chlorophenyl)-N-(3-phenoxyphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087479
4-amino-3-(4-chlorophenyl)-N-phenylpyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 59633585
3-(4-chlorophenyl)-4-phenyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrazole-1-carboxamide
CID 57078314
3-(4-chlorophenyl)-N-[4-(4-nitrophenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57012967
N-(4-chlorophenyl)-3-phenylpyrazole-1-carboxamide
CID 141029463
3-(4-chlorophenyl)-N-[4-(4-hexoxyphenoxy)phenyl]-4-phenylpyrazole-1-carboxamide
CID 57227443
N-(4-chlorophenyl)-4-(3-methylphenoxy)benzamide
CID 16650944

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide?
The IUPAC name of (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide (CID 68687423) is (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide.
What is the SMILES notation for (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide?
The canonical SMILES for (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide is CSc1cc(-c2ccc(Oc3ccccc3)cc2)nn1C(=O)Nc1ccccc1.CSc1cc(-c2ccc(Oc3ccccc3)cc2)nn1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide?
The InChIKey is CETQQTKBJQWXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O2S.C23H19N3O2S/c1-29-22-15-21(25-26(22)23(27)17-7-11-18(24)12-8-17)16-9-13-20(14-10-16)28-19-5-3-2-4-6-19;1-29-22-16-21(25-26(22)23(27)24-18-8-4-2-5-9-18)17-12-14-20(15-13-17)28-19-10-6-3-7-11-19/h2-15H,1H3;2-16H,1H3,(H,24,27).
What are the key properties of (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide?
(4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide has a molecular weight of 822.41 g/mol, XLogP of 12.55, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide is sourced from PubChem (CID 68687423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).