N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C16H11BrCl2F3N5O — CID 19267965

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)c(Cl)c1C(F)(F)F
InChIInChI=1S/C16H11BrCl2F3N5O/c1-26-13(16(20,21)22)11(19)12(24-26)15(28)23-14-9(17)7-27(25-14)6-8-4-2-3-5-10(8)18/h2-5,7H,6H2,1H3,(H,23,25,28)
InChIKeyBQZAFONSGKNWHF-UHFFFAOYSA-N
MW497.10 g/mol
LogP5.01
Rot. Bonds4

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267965) has the molecular formula C16H11BrCl2F3N5O and a molecular weight of 497.10 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267965
Molecular FormulaC16H11BrCl2F3N5O
Molecular Weight497.10 g/mol
Exact Mass494.95
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)c(Cl)c1C(F)(F)F
InChIInChI=1S/C16H11BrCl2F3N5O/c1-26-13(16(20,21)22)11(19)12(24-26)15(28)23-14-9(17)7-27(25-14)6-8-4-2-3-5-10(8)18/h2-5,7H,6H2,1H3,(H,23,25,28)
InChIKeyBQZAFONSGKNWHF-UHFFFAOYSA-N
XLogP5.01
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.10
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267982
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19287096
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025
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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
4-chloro-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481630
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803627
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide
CID 19287145
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19479317

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267965) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)c(Cl)c1C(F)(F)F.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is BQZAFONSGKNWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2F3N5O/c1-26-13(16(20,21)22)11(19)12(24-26)15(28)23-14-9(17)7-27(25-14)6-8-4-2-3-5-10(8)18/h2-5,7H,6H2,1H3,(H,23,25,28).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 497.10 g/mol, XLogP of 5.01, 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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).