N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide

C17H12ClFIN3O — CID 19409059

IUPACN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
SMILESO=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccccc1I
InChIInChI=1S/C17H12ClFIN3O/c18-14-10-23(9-11-5-7-12(19)8-6-11)22-16(14)21-17(24)13-3-1-2-4-15(13)20/h1-8,10H,9H2,(H,21,22,24)
InChIKeyXWQXWNVXPXOLQQ-UHFFFAOYSA-N
MW455.66 g/mol
LogP4.58
Rot. Bonds4

About N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide (PubChem CID 19409059) has the molecular formula C17H12ClFIN3O and a molecular weight of 455.66 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
PubChem CID19409059
Molecular FormulaC17H12ClFIN3O
Molecular Weight455.66 g/mol
Exact Mass454.97
IUPAC NameN-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
SMILESO=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccccc1I
InChIInChI=1S/C17H12ClFIN3O/c18-14-10-23(9-11-5-7-12(19)8-6-11)22-16(14)21-17(24)13-3-1-2-4-15(13)20/h1-8,10H,9H2,(H,21,22,24)
InChIKeyXWQXWNVXPXOLQQ-UHFFFAOYSA-N
XLogP4.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.66
LogP ≤ 54.58
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

2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474417
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethylbenzamide
CID 19409217
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
N-(1-benzyl-4-chloropyrazol-3-yl)-2-methylbenzamide
CID 19400825
2-(4-chlorobenzoyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407351
4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
CID 39853514
N-(1-benzyl-4-chloropyrazol-3-yl)-4-iodo-1H-pyrazole-5-carboxamide
CID 19479929
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-cyanobenzamide
CID 39853512
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477710
2-(4-chlorobenzoyl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402799

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide?
The IUPAC name of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide (CID 19409059) is N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide.
What is the SMILES notation for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide?
The canonical SMILES for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccccc1I.
What is the InChIKey of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide?
The InChIKey is XWQXWNVXPXOLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFIN3O/c18-14-10-23(9-11-5-7-12(19)8-6-11)22-16(14)21-17(24)13-3-1-2-4-15(13)20/h1-8,10H,9H2,(H,21,22,24).
What are the key properties of N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide?
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide has a molecular weight of 455.66 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide is sourced from PubChem (CID 19409059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).