N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide

C12H13IN3O2P — CID 177000984

IUPACN-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccn(PI)n1
InChIInChI=1S/C12H13IN3O2P/c1-18-11-5-3-2-4-10(11)12(17)14-8-9-6-7-16(15-9)19-13/h2-7,19H,8H2,1H3,(H,14,17)
InChIKeyYPTIVXHFVGXSJS-UHFFFAOYSA-N
MW389.13 g/mol
LogP2.61
Rot. Bonds5

About N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide

N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide (PubChem CID 177000984) has the molecular formula C12H13IN3O2P and a molecular weight of 389.13 g/mol. Its IUPAC name is N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide
PubChem CID177000984
Molecular FormulaC12H13IN3O2P
Molecular Weight389.13 g/mol
Exact Mass388.98
IUPAC NameN-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccn(PI)n1
InChIInChI=1S/C12H13IN3O2P/c1-18-11-5-3-2-4-10(11)12(17)14-8-9-6-7-16(15-9)19-13/h2-7,19H,8H2,1H3,(H,14,17)
InChIKeyYPTIVXHFVGXSJS-UHFFFAOYSA-N
XLogP2.61
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.13
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide?
The IUPAC name of N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide (CID 177000984) is N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccn(PI)n1.
What is the InChIKey of N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide?
The InChIKey is YPTIVXHFVGXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN3O2P/c1-18-11-5-3-2-4-10(11)12(17)14-8-9-6-7-16(15-9)19-13/h2-7,19H,8H2,1H3,(H,14,17).
What are the key properties of N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide?
N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide has a molecular weight of 389.13 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-iodophosphanylpyrazol-3-yl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 177000984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).