N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H10BrCl3F3N5O — CID 19267982

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c(Cl)c1C(F)(F)F
InChIInChI=1S/C16H10BrCl3F3N5O/c1-27-13(16(21,22)23)11(20)12(25-27)15(29)24-14-8(17)6-28(26-14)5-7-2-3-9(18)10(19)4-7/h2-4,6H,5H2,1H3,(H,24,26,29)
InChIKeySZLMAVXEKZMXFU-UHFFFAOYSA-N
MW531.55 g/mol
LogP5.66
Rot. Bonds4

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267982) has the molecular formula C16H10BrCl3F3N5O and a molecular weight of 531.55 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267982
Molecular FormulaC16H10BrCl3F3N5O
Molecular Weight531.55 g/mol
Exact Mass528.91
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c(Cl)c1C(F)(F)F
InChIInChI=1S/C16H10BrCl3F3N5O/c1-27-13(16(21,22)23)11(20)12(25-27)15(29)24-14-8(17)6-28(26-14)5-7-2-3-9(18)10(19)4-7/h2-4,6H,5H2,1H3,(H,24,26,29)
InChIKeySZLMAVXEKZMXFU-UHFFFAOYSA-N
XLogP5.66
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267965
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
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-iodo-1-methylpyrazole-5-carboxamide
CID 19476152
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563629
ethyl 3-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267109
4-bromo-N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268371
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496849
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508240
2-[5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487618
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270
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-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267982) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c(Cl)c1C(F)(F)F.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is SZLMAVXEKZMXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl3F3N5O/c1-27-13(16(21,22)23)11(20)12(25-27)15(29)24-14-8(17)6-28(26-14)5-7-2-3-9(18)10(19)4-7/h2-4,6H,5H2,1H3,(H,24,26,29).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 531.55 g/mol, XLogP of 5.66, 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-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).