N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H21F4N3O — CID 58792449

IUPACN-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)Nc2ccccc2CCC(C)(C)C)c1F
InChIInChI=1S/C18H21F4N3O/c1-17(2,3)10-9-11-7-5-6-8-12(11)23-16(26)13-14(18(20,21)22)24-25(4)15(13)19/h5-8H,9-10H2,1-4H3,(H,23,26)
InChIKeyLQWPUNJFYFPUII-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.81
Rot. Bonds4

About N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 58792449) has the molecular formula C18H21F4N3O and a molecular weight of 371.38 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID58792449
Molecular FormulaC18H21F4N3O
Molecular Weight371.38 g/mol
Exact Mass371.16
IUPAC NameN-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)Nc2ccccc2CCC(C)(C)C)c1F
InChIInChI=1S/C18H21F4N3O/c1-17(2,3)10-9-11-7-5-6-8-12(11)23-16(26)13-14(18(20,21)22)24-25(4)15(13)19/h5-8H,9-10H2,1-4H3,(H,23,26)
InChIKeyLQWPUNJFYFPUII-UHFFFAOYSA-N
XLogP4.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-butylphenyl)-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;methanamine
CID 174496012
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 174542848
5-fluoro-1-methyl-3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)phenyl]phenyl]pyrazole-4-carboxamide
CID 87620755
N-[2-(3,3-dimethylbutyl)phenyl]-1H-pyrazole-4-carboxamide
CID 141162779
N-[2-(3,4-dichlorophenyl)phenyl]-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150424894
5-chloro-1-methyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87474784
N-(2,3-dihydro-1H-inden-4-yl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 174724212
1,5-dimethyl-N-(2-methyl-3-propan-2-yloxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 162597470
N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 113274430
5-fluoro-1,3-dimethyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 87475107
1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59559824
N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 58838571

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 58792449) is N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1nc(C(F)(F)F)c(C(=O)Nc2ccccc2CCC(C)(C)C)c1F.
What is the InChIKey of N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LQWPUNJFYFPUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3O/c1-17(2,3)10-9-11-7-5-6-8-12(11)23-16(26)13-14(18(20,21)22)24-25(4)15(13)19/h5-8H,9-10H2,1-4H3,(H,23,26).
What are the key properties of N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 371.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutyl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58792449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).