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'}

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Related Compounds

5-fluoro-1,3-dimethyl-N-[2-[(2S)-4-methylhexan-2-yl]phenyl]pyrazole-4-carboxamide
CID 142208045
5-fluoro-1,3-dimethyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 87475107
N-[2-(2-ethynylphenyl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 174989669
5-chloro-1,3-dimethyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide
CID 59559822
N-[2-(4-chlorophenyl)-3-methylphenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 18718226
(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 11842639
N-[2-(2,4-dichlorophenoxy)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 163527402
1,5-dimethyl-N-(2-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 110685790
N-(5,5-dimethyl-7,8-dihydro-6H-naphthalen-1-yl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 90239512
N-(2,3-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17423389
N-[2-(bromomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 113274430
N-(3,3-diphenylprop-1-ynyl)-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 175208241

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).