N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

C17H18ClF4N3OS — CID 19433076

IUPACN-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCCCCSc1c(F)c(F)c(CNC(=O)c2c(Cl)c(C)nn2C)c(F)c1F
InChIInChI=1S/C17H18ClF4N3OS/c1-4-5-6-27-16-13(21)11(19)9(12(20)14(16)22)7-23-17(26)15-10(18)8(2)24-25(15)3/h4-7H2,1-3H3,(H,23,26)
InChIKeyQOUKEPSGHKREPD-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.76
Rot. Bonds7

About N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 19433076) has the molecular formula C17H18ClF4N3OS and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
PubChem CID19433076
Molecular FormulaC17H18ClF4N3OS
Molecular Weight423.86 g/mol
Exact Mass423.08
IUPAC NameN-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCCCCSc1c(F)c(F)c(CNC(=O)c2c(Cl)c(C)nn2C)c(F)c1F
InChIInChI=1S/C17H18ClF4N3OS/c1-4-5-6-27-16-13(21)11(19)9(12(20)14(16)22)7-23-17(26)15-10(18)8(2)24-25(15)3/h4-7H2,1-3H3,(H,23,26)
InChIKeyQOUKEPSGHKREPD-UHFFFAOYSA-N
XLogP4.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[4-(cyclopropylmethoxy)-2,3,5,6-tetrafluorophenyl]methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19433080
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-[(2,3,5,6-tetrafluoro-4-propylphenyl)methyl]acetamide
CID 139660156
4-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19476931
4-chloro-N-(3-ethoxypropyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19477120
2,6-dimethyl-N-[(2,3,5,6-tetrafluoro-4-pentylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 19433071
4-chloro-1,3-dimethyl-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 19476990
4-chloro-N-(3-imidazol-1-ylpropyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4772684
N-[(4-butoxy-2,3,5,6-tetrafluorophenyl)methyl]-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)acetamide
CID 139660133
4-chloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19506699
4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460836
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(methylamino)ethanone
CID 83831960

Frequently Asked Questions

What is the IUPAC name of N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (CID 19433076) is N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is CCCCSc1c(F)c(F)c(CNC(=O)c2c(Cl)c(C)nn2C)c(F)c1F.
What is the InChIKey of N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is QOUKEPSGHKREPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF4N3OS/c1-4-5-6-27-16-13(21)11(19)9(12(20)14(16)22)7-23-17(26)15-10(18)8(2)24-25(15)3/h4-7H2,1-3H3,(H,23,26).
What are the key properties of N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)methyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 19433076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).