4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

C16H17F3IN3O — CID 5306207

IUPAC4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCc1nn(CCCC(=O)Nc2ccccc2C(F)(F)F)c(C)c1I
InChIInChI=1S/C16H17F3IN3O/c1-10-15(20)11(2)23(22-10)9-5-8-14(24)21-13-7-4-3-6-12(13)16(17,18)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,21,24)
InChIKeyGEBXOOJBXQHHOV-UHFFFAOYSA-N
MW451.23 g/mol
LogP4.54
Rot. Bonds5

About 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide

4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 5306207) has the molecular formula C16H17F3IN3O and a molecular weight of 451.23 g/mol. Its IUPAC name is 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID5306207
Molecular FormulaC16H17F3IN3O
Molecular Weight451.23 g/mol
Exact Mass451.04
IUPAC Name4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCc1nn(CCCC(=O)Nc2ccccc2C(F)(F)F)c(C)c1I
InChIInChI=1S/C16H17F3IN3O/c1-10-15(20)11(2)23(22-10)9-5-8-14(24)21-13-7-4-3-6-12(13)16(17,18)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,21,24)
InChIKeyGEBXOOJBXQHHOV-UHFFFAOYSA-N
XLogP4.54
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.23
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 35283624
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 108787713
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-naphthalen-1-ylbutanamide
CID 46506016
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 110650465
N-[2-(trifluoromethyl)phenyl]-2-(5,7,8-trimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 71802545
N-(2-acetylphenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 4988281
2-(pentylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005975
3-piperidin-1-yl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 110688356
trifluoro-[3-oxo-3-[2-(trifluoromethyl)anilino]propyl]boranuide
CID 91759481
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19550123
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4105913
1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 108813241

Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide (CID 5306207) is 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is Cc1nn(CCCC(=O)Nc2ccccc2C(F)(F)F)c(C)c1I.
What is the InChIKey of 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is GEBXOOJBXQHHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3IN3O/c1-10-15(20)11(2)23(22-10)9-5-8-14(24)21-13-7-4-3-6-12(13)16(17,18)19/h3-4,6-7H,5,8-9H2,1-2H3,(H,21,24).
What are the key properties of 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide?
4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 451.23 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 5306207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).