1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide

C20H19ClFN3OS — CID 2810622

IUPAC1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCSCc2ccc(F)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClFN3OS/c1-14-19(12-24-25(14)18-8-4-16(21)5-9-18)20(26)23-10-11-27-13-15-2-6-17(22)7-3-15/h2-9,12H,10-11,13H2,1H3,(H,23,26)
InChIKeyXKCVRKSSICQQMC-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.64
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide (PubChem CID 2810622) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide
PubChem CID2810622
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCSCc2ccc(F)cc2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClFN3OS/c1-14-19(12-24-25(14)18-8-4-16(21)5-9-18)20(26)23-10-11-27-13-15-2-6-17(22)7-3-15/h2-9,12H,10-11,13H2,1H3,(H,23,26)
InChIKeyXKCVRKSSICQQMC-UHFFFAOYSA-N
XLogP4.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850671
N-(4-chlorophenyl)-N,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 850684
N-(3,5-dichlorophenyl)-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 44522087
N-benzyl-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850356
1-(4-chlorophenyl)-5-methyl-N-(phenylmethyl)-N-(thiophen-2-ylmethyl)-4-pyrazolecarboxamide
CID 2810624
1-(4-chlorophenyl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 11211557
1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 33948385
1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
CID 33950497
1-(4-chloro-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acid [1-(5-methanesulfonyl-pyridin-3-yl)-butyl]-amide
CID 44480600
N-[(2-chloro-4-fluorophenyl)methyl]-2-(3-methyl-1-phenylpyrazol-4-yl)acetamide
CID 46887145
N-[(2-chloro-4-fluorophenyl)methyl]-2-(5-methyl-1-phenylpyrazol-4-yl)acetamide
CID 46887191
1-(4-chlorophenyl)-5-methyl-N-(2-{[3-(trifluoromethyl)benzyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide
CID 2810621

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide (CID 2810622) is 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCCSCc2ccc(F)cc2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is XKCVRKSSICQQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-14-19(12-24-25(14)18-8-4-16(21)5-9-18)20(26)23-10-11-27-13-15-2-6-17(22)7-3-15/h2-9,12H,10-11,13H2,1H3,(H,23,26).
What are the key properties of 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 2810622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).