N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide

C14H16BrIN3O3P — CID 139408354

IUPACN-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1c(OCC(C)O)cnn1PI
InChIInChI=1S/C14H16BrIN3O3P/c1-8-5-10(15)3-4-11(8)18-14(21)13-12(22-7-9(2)20)6-17-19(13)23-16/h3-6,9,20,23H,7H2,1-2H3,(H,18,21)
InChIKeyYERHSHSFCXGXDQ-UHFFFAOYSA-N
MW512.08 g/mol
LogP3.76
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide

N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide (PubChem CID 139408354) has the molecular formula C14H16BrIN3O3P and a molecular weight of 512.08 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide
PubChem CID139408354
Molecular FormulaC14H16BrIN3O3P
Molecular Weight512.08 g/mol
Exact Mass510.92
IUPAC NameN-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)c1c(OCC(C)O)cnn1PI
InChIInChI=1S/C14H16BrIN3O3P/c1-8-5-10(15)3-4-11(8)18-14(21)13-12(22-7-9(2)20)6-17-19(13)23-16/h3-6,9,20,23H,7H2,1-2H3,(H,18,21)
InChIKeyYERHSHSFCXGXDQ-UHFFFAOYSA-N
XLogP3.76
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-bromo-2-methylphenyl)carbamoyl]-1-methylpyrazol-4-yl]oxyethyl methanesulfonate
CID 139392213
N-(4-bromo-2-methylphenyl)-4-(1,2-dihydroxyethyl)-1-methylpyrazole-5-carboxamide
CID 139392167
N-(4-bromo-2-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28780531
N-(4-bromo-2-methylphenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195688
N-(4-bromo-2-methylphenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109252001
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
N-(4-bromo-2-methylphenyl)-5-(3-methoxypropylamino)pyridine-2-carboxamide
CID 109184527
1-(4-bromo-2-methylphenyl)-3-pyrazin-2-ylurea
CID 108893864
6-amino-N-(4-bromo-2-methylphenyl)pyridine-3-carboxamide
CID 62151975
4-N-(4-bromo-2-methylphenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043990
N-(4-bromo-2-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110863038
N-(4-bromo-2-methylphenyl)-6-(3-methylbutylamino)pyridine-3-carboxamide
CID 109161206

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide (CID 139408354) is N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide is Cc1cc(Br)ccc1NC(=O)c1c(OCC(C)O)cnn1PI.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide?
The InChIKey is YERHSHSFCXGXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrIN3O3P/c1-8-5-10(15)3-4-11(8)18-14(21)13-12(22-7-9(2)20)6-17-19(13)23-16/h3-6,9,20,23H,7H2,1-2H3,(H,18,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide?
N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide has a molecular weight of 512.08 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-(2-hydroxypropoxy)-1-iodophosphanylpyrazole-5-carboxamide is sourced from PubChem (CID 139408354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).