5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C22H20ClFN4OS — CID 46698990

IUPAC5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C22H20ClFN4OS/c1-15-20(21(23)28(27-15)13-16-6-8-19(24)9-7-16)22(29)26-10-11-30-14-18-5-3-2-4-17(18)12-25/h2-9H,10-11,13-14H2,1H3,(H,26,29)
InChIKeyHQKDKFZOJQBLQY-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.57
Rot. Bonds8

About 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 46698990) has the molecular formula C22H20ClFN4OS and a molecular weight of 442.95 g/mol. Its IUPAC name is 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID46698990
Molecular FormulaC22H20ClFN4OS
Molecular Weight442.95 g/mol
Exact Mass442.10
IUPAC Name5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C22H20ClFN4OS/c1-15-20(21(23)28(27-15)13-16-6-8-19(24)9-7-16)22(29)26-10-11-30-14-18-5-3-2-4-17(18)12-25/h2-9H,10-11,13-14H2,1H3,(H,26,29)
InChIKeyHQKDKFZOJQBLQY-UHFFFAOYSA-N
XLogP4.57
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
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N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
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1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 46698990) is 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is HQKDKFZOJQBLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4OS/c1-15-20(21(23)28(27-15)13-16-6-8-19(24)9-7-16)22(29)26-10-11-30-14-18-5-3-2-4-17(18)12-25/h2-9H,10-11,13-14H2,1H3,(H,26,29).
What are the key properties of 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 442.95 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 46698990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).