N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

C16H18F2IN3O3 — CID 19550051

IUPACN-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
SMILESCCOc1cc(NC(=O)CCn2cc(I)c(C)n2)ccc1OC(F)F
InChIInChI=1S/C16H18F2IN3O3/c1-3-24-14-8-11(4-5-13(14)25-16(17)18)20-15(23)6-7-22-9-12(19)10(2)21-22/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,20,23)
InChIKeySXHNMAFVFRGRIH-UHFFFAOYSA-N
MW465.24 g/mol
LogP3.83
Rot. Bonds8

About N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (PubChem CID 19550051) has the molecular formula C16H18F2IN3O3 and a molecular weight of 465.24 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
PubChem CID19550051
Molecular FormulaC16H18F2IN3O3
Molecular Weight465.24 g/mol
Exact Mass465.04
IUPAC NameN-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
SMILESCCOc1cc(NC(=O)CCn2cc(I)c(C)n2)ccc1OC(F)F
InChIInChI=1S/C16H18F2IN3O3/c1-3-24-14-8-11(4-5-13(14)25-16(17)18)20-15(23)6-7-22-9-12(19)10(2)21-22/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,20,23)
InChIKeySXHNMAFVFRGRIH-UHFFFAOYSA-N
XLogP3.83
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550050
3-(4-chloro-3-methylpyrazol-1-yl)-N-[4-(difluoromethoxy)-3-ethoxyphenyl]propanamide
CID 19544155
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530659
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]acetamide
CID 19518208
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19522005
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263174
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(difluoromethoxy)-3-methoxyphenyl]propanamide
CID 19561563
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2,6-difluorobenzamide
CID 17021884
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553602
3-(4-bromo-3-methylpyrazol-1-yl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 19565658
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide
CID 19275452
1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide
CID 19271868

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (CID 19550051) is N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is CCOc1cc(NC(=O)CCn2cc(I)c(C)n2)ccc1OC(F)F.
What is the InChIKey of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The InChIKey is SXHNMAFVFRGRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2IN3O3/c1-3-24-14-8-11(4-5-13(14)25-16(17)18)20-15(23)6-7-22-9-12(19)10(2)21-22/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,20,23).
What are the key properties of N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide has a molecular weight of 465.24 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19550051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).