N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

C18H23ClFN3O — CID 23154700

IUPACN-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)Nc1ccccc1C(C)C(Cl)C(C)C
InChIInChI=1S/C18H23ClFN3O/c1-10(2)16(19)11(3)13-8-6-7-9-14(13)21-18(24)15-12(4)22-23(5)17(15)20/h6-11,16H,1-5H3,(H,21,24)
InChIKeyFWEXLLVHBGLNNQ-UHFFFAOYSA-N
MW351.85 g/mol
LogP4.49
Rot. Bonds5

About N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide

N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 23154700) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID23154700
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC NameN-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)Nc1ccccc1C(C)C(Cl)C(C)C
InChIInChI=1S/C18H23ClFN3O/c1-10(2)16(19)11(3)13-8-6-7-9-14(13)21-18(24)15-12(4)22-23(5)17(15)20/h6-11,16H,1-5H3,(H,21,24)
InChIKeyFWEXLLVHBGLNNQ-UHFFFAOYSA-N
XLogP4.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide (CID 23154700) is N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)Nc1ccccc1C(C)C(Cl)C(C)C.
What is the InChIKey of N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is FWEXLLVHBGLNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O/c1-10(2)16(19)11(3)13-8-6-7-9-14(13)21-18(24)15-12(4)22-23(5)17(15)20/h6-11,16H,1-5H3,(H,21,24).
What are the key properties of N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide?
N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 351.85 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 23154700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).