3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide

C18H22F5N3O — CID 142926957

IUPAC3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
SMILESCC(C)CC(C)c1cc(F)ccc1NC(=O)C1=C(F)N(C)NC1C(F)(F)F
InChIInChI=1S/C18H22F5N3O/c1-9(2)7-10(3)12-8-11(19)5-6-13(12)24-17(27)14-15(18(21,22)23)25-26(4)16(14)20/h5-6,8-10,15,25H,7H2,1-4H3,(H,24,27)
InChIKeyLFPXWNDDLMXTRA-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.48
Rot. Bonds5

About 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide

3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide (PubChem CID 142926957) has the molecular formula C18H22F5N3O and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
PubChem CID142926957
Molecular FormulaC18H22F5N3O
Molecular Weight391.38 g/mol
Exact Mass391.17
IUPAC Name3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
SMILESCC(C)CC(C)c1cc(F)ccc1NC(=O)C1=C(F)N(C)NC1C(F)(F)F
InChIInChI=1S/C18H22F5N3O/c1-9(2)7-10(3)12-8-11(19)5-6-13(12)24-17(27)14-15(18(21,22)23)25-26(4)16(14)20/h5-6,8-10,15,25H,7H2,1-4H3,(H,24,27)
InChIKeyLFPXWNDDLMXTRA-UHFFFAOYSA-N
XLogP4.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
CID 143042044
5-fluoro-1-methyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 141244949
N-[2-(4-methylpentan-2-yl)phenyl]-1H-pyrrole-3-carboxamide
CID 141301148
2-ethyl-N-[2-(4-methylpentan-2-yl)phenyl]benzamide
CID 123240476
1-(4-fluoro-2-propan-2-ylphenyl)-3-methoxyurea
CID 134177615
1,1,1-trifluoro-N-(4-fluoro-2-propan-2-ylphenyl)methanesulfonamide
CID 130409599
N-(2,4-difluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)oxamide
CID 111798025
N-(2-acetamido-5-fluorophenyl)-3-methylbutanamide
CID 113092923
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 89373096
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
4-fluoro-2-iodo-N-(4-methylpentan-2-yl)benzamide
CID 103839185
tert-butyl N-[4-fluoro-2-(5-methylhexan-2-ylamino)phenyl]carbamate
CID 107240747

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The IUPAC name of 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide (CID 142926957) is 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The canonical SMILES for 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide is CC(C)CC(C)c1cc(F)ccc1NC(=O)C1=C(F)N(C)NC1C(F)(F)F.
What is the InChIKey of 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
The InChIKey is LFPXWNDDLMXTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5N3O/c1-9(2)7-10(3)12-8-11(19)5-6-13(12)24-17(27)14-15(18(21,22)23)25-26(4)16(14)20/h5-6,8-10,15,25H,7H2,1-4H3,(H,24,27).
What are the key properties of 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide?
3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide has a molecular weight of 391.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-fluoro-2-(4-methylpentan-2-yl)phenyl]-2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 142926957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).