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

C20H18ClF2N3OS — CID 2810778

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(F)cc1
InChIInChI=1S/C20H18ClF2N3OS/c1-13-16(11-25-26(13)15-7-5-14(22)6-8-15)20(27)24-9-10-28-12-17-18(21)3-2-4-19(17)23/h2-8,11H,9-10,12H2,1H3,(H,24,27)
InChIKeyXIFIMRKGGCHDDG-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.78
Rot. Bonds7

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

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 2810778) has the molecular formula C20H18ClF2N3OS and a molecular weight of 421.90 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID2810778
Molecular FormulaC20H18ClF2N3OS
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(F)cc1
InChIInChI=1S/C20H18ClF2N3OS/c1-13-16(11-25-26(13)15-7-5-14(22)6-8-15)20(27)24-9-10-28-12-17-18(21)3-2-4-19(17)23/h2-8,11H,9-10,12H2,1H3,(H,24,27)
InChIKeyXIFIMRKGGCHDDG-UHFFFAOYSA-N
XLogP4.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.78
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-(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
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
1-(4-chlorophenyl)-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 2810622
1-(4-fluorophenyl)-5-methyl-N-(2-{[3-(trifluoromethyl)benzyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide
CID 2810788

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide (CID 2810778) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)NCCSCc2c(F)cccc2Cl)cnn1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is XIFIMRKGGCHDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3OS/c1-13-16(11-25-26(13)15-7-5-14(22)6-8-15)20(27)24-9-10-28-12-17-18(21)3-2-4-19(17)23/h2-8,11H,9-10,12H2,1H3,(H,24,27).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 421.90 g/mol, XLogP of 4.78, 7 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-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 2810778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).