N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide

C15H11BrCl2IN5O — CID 19476152

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C15H11BrCl2IN5O/c1-23-13(12(19)5-20-23)15(25)21-14-9(16)7-24(22-14)6-8-2-3-10(17)11(18)4-8/h2-5,7H,6H2,1H3,(H,21,22,25)
InChIKeyUTIUEUFQAVCHQU-UHFFFAOYSA-N
MW555.00 g/mol
LogP4.59
Rot. Bonds4

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide (PubChem CID 19476152) has the molecular formula C15H11BrCl2IN5O and a molecular weight of 555.00 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
PubChem CID19476152
Molecular FormulaC15H11BrCl2IN5O
Molecular Weight555.00 g/mol
Exact Mass552.86
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C15H11BrCl2IN5O/c1-23-13(12(19)5-20-23)15(25)21-14-9(16)7-24(22-14)6-8-2-3-10(17)11(18)4-8/h2-5,7H,6H2,1H3,(H,21,22,25)
InChIKeyUTIUEUFQAVCHQU-UHFFFAOYSA-N
XLogP4.59
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.00
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552103
4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267982
4-bromo-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475140
2-[5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487618
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524948
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643
ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267109
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
CID 19517832

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide (CID 19476152) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide is Cn1ncc(I)c1C(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
The InChIKey is UTIUEUFQAVCHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2IN5O/c1-23-13(12(19)5-20-23)15(25)21-14-9(16)7-24(22-14)6-8-2-3-10(17)11(18)4-8/h2-5,7H,6H2,1H3,(H,21,22,25).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide has a molecular weight of 555.00 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19476152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).