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

C17H22IN3O — CID 19479862

IUPACN-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2[nH]ncc2I)cc1
InChIInChI=1S/C17H22IN3O/c1-4-11(3)12-6-8-13(9-7-12)15(5-2)20-17(22)16-14(18)10-19-21-16/h6-11,15H,4-5H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyBBMIJUUBAAMVOG-UHFFFAOYSA-N
MW411.29 g/mol
LogP4.41
Rot. Bonds6

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

N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide (PubChem CID 19479862) has the molecular formula C17H22IN3O and a molecular weight of 411.29 g/mol. Its IUPAC name is N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide
PubChem CID19479862
Molecular FormulaC17H22IN3O
Molecular Weight411.29 g/mol
Exact Mass411.08
IUPAC NameN-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide
SMILESCCC(C)c1ccc(C(CC)NC(=O)c2[nH]ncc2I)cc1
InChIInChI=1S/C17H22IN3O/c1-4-11(3)12-6-8-13(9-7-12)15(5-2)20-17(22)16-14(18)10-19-21-16/h6-11,15H,4-5H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyBBMIJUUBAAMVOG-UHFFFAOYSA-N
XLogP4.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476113
N-[1-(4-butan-2-ylphenyl)propyl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19510017
4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methylpyrazole-3-carboxamide
CID 19262770
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479909
N-[1-(4-butan-2-ylphenyl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477580
N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 51392244
N-[1-(4-butan-2-ylphenyl)propyl]-2-(4-chloropyrazol-1-yl)propanamide
CID 19538484
1-(4-butan-2-ylphenyl)-N-methylpropan-1-amine
CID 43483040
N-[(1S)-1-(1H-pyrazol-4-yl)propyl]pyridine-4-carboxamide
CID 140582861
N-[1-(4-butan-2-ylphenyl)propyl]-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451782
4-bromo-N-[1-(4-butan-2-ylphenyl)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480995
N-[1-(4-butan-2-ylphenyl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19542086

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide (CID 19479862) is N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide is CCC(C)c1ccc(C(CC)NC(=O)c2[nH]ncc2I)cc1.
What is the InChIKey of N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide?
The InChIKey is BBMIJUUBAAMVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22IN3O/c1-4-11(3)12-6-8-13(9-7-12)15(5-2)20-17(22)16-14(18)10-19-21-16/h6-11,15H,4-5H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide?
N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide has a molecular weight of 411.29 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butan-2-ylphenyl)propyl]-4-iodo-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).