N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide

C16H13Br2Cl2N5O — CID 19517832

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
SMILESCc1c(Br)cnn1CC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C16H13Br2Cl2N5O/c1-9-11(17)5-21-25(9)8-15(26)22-16-12(18)7-24(23-16)6-10-2-3-13(19)14(20)4-10/h2-5,7H,6,8H2,1H3,(H,22,23,26)
InChIKeyIUJPUNWDDDUCSH-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.91
Rot. Bonds5

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide (PubChem CID 19517832) has the molecular formula C16H13Br2Cl2N5O and a molecular weight of 522.03 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
PubChem CID19517832
Molecular FormulaC16H13Br2Cl2N5O
Molecular Weight522.03 g/mol
Exact Mass518.89
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
SMILESCc1c(Br)cnn1CC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C16H13Br2Cl2N5O/c1-9-11(17)5-21-25(9)8-15(26)22-16-12(18)7-24(23-16)6-10-2-3-13(19)14(20)4-10/h2-5,7H,6,8H2,1H3,(H,22,23,26)
InChIKeyIUJPUNWDDDUCSH-UHFFFAOYSA-N
XLogP4.91
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide
CID 19517814
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524948
2-(4-bromo-5-methylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19517859
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552103
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19347272
(E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19345207
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520726
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanamide
CID 19568609
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 22206459
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19525394

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide (CID 19517832) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide is Cc1c(Br)cnn1CC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide?
The InChIKey is IUJPUNWDDDUCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2Cl2N5O/c1-9-11(17)5-21-25(9)8-15(26)22-16-12(18)7-24(23-16)6-10-2-3-13(19)14(20)4-10/h2-5,7H,6,8H2,1H3,(H,22,23,26).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide has a molecular weight of 522.03 g/mol, XLogP of 4.91, 5 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]-2-(4-bromo-5-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 19517832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).