N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide

C20H18F3N3OS — CID 54102757

IUPACN-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide
SMILESCCCc1nn(C)c(Sc2ccc(F)cc2)c1N(C=O)c1ccc(F)cc1F
InChIInChI=1S/C20H18F3N3OS/c1-3-4-17-19(26(12-27)18-10-7-14(22)11-16(18)23)20(25(2)24-17)28-15-8-5-13(21)6-9-15/h5-12H,3-4H2,1-2H3
InChIKeyNBQSVSWSCHGYJA-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.24
Rot. Bonds7

About N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide

N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide (PubChem CID 54102757) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide
PubChem CID54102757
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC NameN-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide
SMILESCCCc1nn(C)c(Sc2ccc(F)cc2)c1N(C=O)c1ccc(F)cc1F
InChIInChI=1S/C20H18F3N3OS/c1-3-4-17-19(26(12-27)18-10-7-14(22)11-16(18)23)20(25(2)24-17)28-15-8-5-13(21)6-9-15/h5-12H,3-4H2,1-2H3
InChIKeyNBQSVSWSCHGYJA-UHFFFAOYSA-N
XLogP5.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-bromoprop-2-enylsulfanyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(2,4-difluorophenyl)formamide
CID 53651937
N-(2,4-difluorophenyl)-N-[1-methyl-5-(3-methylbutylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53653890
N-(2,4-difluorophenyl)-N-[1-methyl-5-pyridin-2-ylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53677295
N-[5-butylsulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(2,4-difluorophenyl)formamide
CID 53678380
N-(2,4-difluorophenyl)-N-[1-methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53680470
N-[3-[chloro(difluoro)methyl]-5-(4-fluorophenyl)sulfanyl-1-methylpyrazol-4-yl]-N-(2,4-difluorophenyl)formamide
CID 53687185
N-(2,3-difluorophenyl)-N-[1-methyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53689811
N-(4-bromo-2-fluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53694010
N-(2,6-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53696160
N-(4-fluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]formamide
CID 53702642
N-[5-(3-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]-N-(2,4-difluorophenyl)formamide
CID 53715838
N-[5-(cyclopropylmethylsulfanyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(2,4-difluorophenyl)formamide
CID 53720573

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide?
The IUPAC name of N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide (CID 54102757) is N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide?
The canonical SMILES for N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide is CCCc1nn(C)c(Sc2ccc(F)cc2)c1N(C=O)c1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide?
The InChIKey is NBQSVSWSCHGYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c1-3-4-17-19(26(12-27)18-10-7-14(22)11-16(18)23)20(25(2)24-17)28-15-8-5-13(21)6-9-15/h5-12H,3-4H2,1-2H3.
What are the key properties of N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide?
N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide has a molecular weight of 405.45 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-N-[5-(4-fluorophenyl)sulfanyl-1-methyl-3-propylpyrazol-4-yl]formamide is sourced from PubChem (CID 54102757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).