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

C18H23F4N3O — CID 69179349

IUPAC3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide
SMILESCC(C)CC(C)c1ccccc1NC(=O)C1(C(F)(F)F)C=C(F)N(C)N1
InChIInChI=1S/C18H23F4N3O/c1-11(2)9-12(3)13-7-5-6-8-14(13)23-16(26)17(18(20,21)22)10-15(19)25(4)24-17/h5-8,10-12,24H,9H2,1-4H3,(H,23,26)
InChIKeyULYPFDXFVJDKPY-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.34
Rot. Bonds5

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

3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide (PubChem CID 69179349) has the molecular formula C18H23F4N3O and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide
PubChem CID69179349
Molecular FormulaC18H23F4N3O
Molecular Weight373.39 g/mol
Exact Mass373.18
IUPAC Name3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide
SMILESCC(C)CC(C)c1ccccc1NC(=O)C1(C(F)(F)F)C=C(F)N(C)N1
InChIInChI=1S/C18H23F4N3O/c1-11(2)9-12(3)13-7-5-6-8-14(13)23-16(26)17(18(20,21)22)10-15(19)25(4)24-17/h5-8,10-12,24H,9H2,1-4H3,(H,23,26)
InChIKeyULYPFDXFVJDKPY-UHFFFAOYSA-N
XLogP4.34
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.34
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide (CID 69179349) is 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide is CC(C)CC(C)c1ccccc1NC(=O)C1(C(F)(F)F)C=C(F)N(C)N1.
What is the InChIKey of 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ULYPFDXFVJDKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N3O/c1-11(2)9-12(3)13-7-5-6-8-14(13)23-16(26)17(18(20,21)22)10-15(19)25(4)24-17/h5-8,10-12,24H,9H2,1-4H3,(H,23,26).
What are the key properties of 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide?
3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 373.39 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 69179349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).