[5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone

C17H14IN3O — CID 22262801

IUPAC[5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone
SMILESCc1ccc(-n2ncc(C(=O)c3cccc(I)c3)c2N)cc1
InChIInChI=1S/C17H14IN3O/c1-11-5-7-14(8-6-11)21-17(19)15(10-20-21)16(22)12-3-2-4-13(18)9-12/h2-10H,19H2,1H3
InChIKeyKUPPFZUIHWBPGI-UHFFFAOYSA-N
MW403.22 g/mol
LogP3.60
Rot. Bonds3

About [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone

[5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone (PubChem CID 22262801) has the molecular formula C17H14IN3O and a molecular weight of 403.22 g/mol. Its IUPAC name is [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone.

Molecular Properties

Compound Name[5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone
PubChem CID22262801
Molecular FormulaC17H14IN3O
Molecular Weight403.22 g/mol
Exact Mass403.02
IUPAC Name[5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone
SMILESCc1ccc(-n2ncc(C(=O)c3cccc(I)c3)c2N)cc1
InChIInChI=1S/C17H14IN3O/c1-11-5-7-14(8-6-11)21-17(19)15(10-20-21)16(22)12-3-2-4-13(18)9-12/h2-10H,19H2,1H3
InChIKeyKUPPFZUIHWBPGI-UHFFFAOYSA-N
XLogP3.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(4-methylphenyl)methanone
CID 73012259
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-aminophenyl)methanone
CID 22262810
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-pyridin-4-ylphenyl)methanone
CID 11624640
(2,5-dimethylphenyl)-(3-iodophenyl)methanone
CID 43159705
3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzamide
CID 148806956
3-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]propane-1-sulfinate
CID 174376858
1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid
CID 82365360
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 18728366
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]methanone
CID 5327067
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-quinolin-6-ylmethanone
CID 50939226
[5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
CID 3639099
5-amino-1-(4-phenylphenyl)pyrazole-4-carboxamide
CID 97036087

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone?
The IUPAC name of [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone (CID 22262801) is [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone.
What is the SMILES notation for [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone?
The canonical SMILES for [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone is Cc1ccc(-n2ncc(C(=O)c3cccc(I)c3)c2N)cc1.
What is the InChIKey of [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone?
The InChIKey is KUPPFZUIHWBPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O/c1-11-5-7-14(8-6-11)21-17(19)15(10-20-21)16(22)12-3-2-4-13(18)9-12/h2-10H,19H2,1H3.
What are the key properties of [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone?
[5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone has a molecular weight of 403.22 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-methylphenyl)pyrazol-4-yl]-(3-iodophenyl)methanone is sourced from PubChem (CID 22262801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).