N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide

C22H23ClFN3OS — CID 2811257

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccccc1
InChIInChI=1S/C22H23ClFN3OS/c1-2-7-21-17(14-26-27(21)16-8-4-3-5-9-16)22(28)25-12-13-29-15-18-19(23)10-6-11-20(18)24/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,25,28)
InChIKeyOVHYHUQBYJKUTB-UHFFFAOYSA-N
MW431.96 g/mol
LogP5.28
Rot. Bonds9

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide (PubChem CID 2811257) has the molecular formula C22H23ClFN3OS and a molecular weight of 431.96 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide
PubChem CID2811257
Molecular FormulaC22H23ClFN3OS
Molecular Weight431.96 g/mol
Exact Mass431.12
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccccc1
InChIInChI=1S/C22H23ClFN3OS/c1-2-7-21-17(14-26-27(21)16-8-4-3-5-9-16)22(28)25-12-13-29-15-18-19(23)10-6-11-20(18)24/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,25,28)
InChIKeyOVHYHUQBYJKUTB-UHFFFAOYSA-N
XLogP5.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 55.28
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-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
N-[2-(3-methoxyphenyl)ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide
CID 91554312
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
1-benzyl-N-[2-(2,6-difluorophenyl)ethyl]-5-ethylpyrazole-4-carboxamide
CID 78892567
2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241427
N-[2-(2,6-dichlorophenyl)ethyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 60566225
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbenzamide
CID 2235778
(2R)-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenoxybutanamide
CID 9173558
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
1-(4-chlorophenyl)-N-[2-(3,5-dimethoxyphenyl)ethyl]-5-propylpyrazole-4-carboxamide
CID 90739672
5-tert-butyl-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methylfuran-3-carboxamide
CID 2811921

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide (CID 2811257) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide is CCCc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccccc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide?
The InChIKey is OVHYHUQBYJKUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3OS/c1-2-7-21-17(14-26-27(21)16-8-4-3-5-9-16)22(28)25-12-13-29-15-18-19(23)10-6-11-20(18)24/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,25,28).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide has a molecular weight of 431.96 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-phenyl-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 2811257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).