N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide

C24H19ClFN3OS — CID 2810967

IUPACN-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2SCc2cccc(Cl)c2F)cnn1-c1ccccc1
InChIInChI=1S/C24H19ClFN3OS/c1-16-19(14-27-29(16)18-9-3-2-4-10-18)24(30)28-21-12-5-6-13-22(21)31-15-17-8-7-11-20(25)23(17)26/h2-14H,15H2,1H3,(H,28,30)
InChIKeyLCIJCRTXDVVXLG-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.52
Rot. Bonds6

About N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide

N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 2810967) has the molecular formula C24H19ClFN3OS and a molecular weight of 451.95 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID2810967
Molecular FormulaC24H19ClFN3OS
Molecular Weight451.95 g/mol
Exact Mass451.09
IUPAC NameN-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2SCc2cccc(Cl)c2F)cnn1-c1ccccc1
InChIInChI=1S/C24H19ClFN3OS/c1-16-19(14-27-29(16)18-9-3-2-4-10-18)24(30)28-21-12-5-6-13-22(21)31-15-17-8-7-11-20(25)23(17)26/h2-14H,15H2,1H3,(H,28,30)
InChIKeyLCIJCRTXDVVXLG-UHFFFAOYSA-N
XLogP6.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-(3-methylphenyl)-N-(2-methylsulfanylphenyl)pyrazole-4-carboxamide
CID 36704468
2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
CID 108804246
1-(4-bromophenyl)-N-(2-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 31777513
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
N-(3-chloro-2-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18206842
2-[4-hydroxy-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 108741734
ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537
N-(2,5-dimethylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850670
N-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804181
[2-(2-chloroanilino)-2-oxoethyl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 18124031
N-[4-(diethylamino)-2-methylphenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108791923
N-(4-chloro-2-nitrophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 108804190

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide (CID 2810967) is N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccccc2SCc2cccc(Cl)c2F)cnn1-c1ccccc1.
What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is LCIJCRTXDVVXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3OS/c1-16-19(14-27-29(16)18-9-3-2-4-10-18)24(30)28-21-12-5-6-13-22(21)31-15-17-8-7-11-20(25)23(17)26/h2-14H,15H2,1H3,(H,28,30).
What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide?
N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2810967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).