N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide

C18H24IN3O — CID 19476113

IUPACN-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2c(I)cnn2C)cc1
InChIInChI=1S/C18H24IN3O/c1-5-12(3)13-7-9-14(10-8-13)16(6-2)21-18(23)17-15(19)11-20-22(17)4/h7-12,16H,5-6H2,1-4H3,(H,21,23)
InChIKeyXAYYEKOMCOMKBK-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.42
Rot. Bonds6

About N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide

N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 19476113) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID19476113
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC NameN-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2c(I)cnn2C)cc1
InChIInChI=1S/C18H24IN3O/c1-5-12(3)13-7-9-14(10-8-13)16(6-2)21-18(23)17-15(19)11-20-22(17)4/h7-12,16H,5-6H2,1-4H3,(H,21,23)
InChIKeyXAYYEKOMCOMKBK-UHFFFAOYSA-N
XLogP4.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.42
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

N-butan-2-yl-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476123
N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479862
1-methyl-5-[1-(4-methylphenyl)propylcarbamoyl]pyrazole-4-carboxylic acid
CID 19494192
4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480995
1-methyl-N-[1-(4-methylphenyl)propyl]-4-nitropyrazole-5-carboxamide
CID 19478382
4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methylpyrazole-3-carboxamide
CID 19262770
N-[1-(4-butan-2-ylphenyl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19542086
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476128
N-[1-(4-butan-2-ylphenyl)propyl]-2-(4-chloropyrazol-1-yl)propanamide
CID 19538484
N-[(1R)-1-(4-methoxyphenyl)propyl]-1,5-dimethylpyrazole-4-carboxamide
CID 97310627
N-tert-butyl-4-iodo-1-methylpyrazole-5-carboxamide
CID 19577504
1-methyl-N-[1-(4-methylphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 78777843

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 19476113) is N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2c(I)cnn2C)cc1.
What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is XAYYEKOMCOMKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24IN3O/c1-5-12(3)13-7-9-14(10-8-13)16(6-2)21-18(23)17-15(19)11-20-22(17)4/h7-12,16H,5-6H2,1-4H3,(H,21,23).
What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide?
N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 425.31 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19476113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).