3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide

C18H14BrF3N6O — CID 19551877

IUPAC3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C18H14BrF3N6O/c1-11-15(19)16(18(20,21)22)26-27(11)8-7-14(29)25-17-12(9-23)10-24-28(17)13-5-3-2-4-6-13/h2-6,10H,7-8H2,1H3,(H,25,29)
InChIKeySCPREJMIQCKHOQ-UHFFFAOYSA-N
MW467.25 g/mol
LogP4.06
Rot. Bonds5

About 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide

3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide (PubChem CID 19551877) has the molecular formula C18H14BrF3N6O and a molecular weight of 467.25 g/mol. Its IUPAC name is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide.

Molecular Properties

Compound Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
PubChem CID19551877
Molecular FormulaC18H14BrF3N6O
Molecular Weight467.25 g/mol
Exact Mass466.04
IUPAC Name3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1c(C#N)cnn1-c1ccccc1
InChIInChI=1S/C18H14BrF3N6O/c1-11-15(19)16(18(20,21)22)26-27(11)8-7-14(29)25-17-12(9-23)10-24-28(17)13-5-3-2-4-6-13/h2-6,10H,7-8H2,1H3,(H,25,29)
InChIKeySCPREJMIQCKHOQ-UHFFFAOYSA-N
XLogP4.06
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19550193
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)acetamide
CID 19523494
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19550123
4-bromo-N-(4-cyano-1-phenylpyrazol-5-yl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480531
ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19559912
N-(4-cyano-1-phenylpyrazol-5-yl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519557
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-nitrophenyl)propanamide
CID 19550125
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-cyano-1-phenylpyrazol-5-yl)furan-2-carboxamide
CID 19454931
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530055
N-(4-cyano-1-phenylpyrazol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281708
N-(4-cyano-1-phenylpyrazol-5-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474111
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19550158

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide?
The IUPAC name of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide (CID 19551877) is 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide.
What is the SMILES notation for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide?
The canonical SMILES for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide is Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)Nc1c(C#N)cnn1-c1ccccc1.
What is the InChIKey of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide?
The InChIKey is SCPREJMIQCKHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N6O/c1-11-15(19)16(18(20,21)22)26-27(11)8-7-14(29)25-17-12(9-23)10-24-28(17)13-5-3-2-4-6-13/h2-6,10H,7-8H2,1H3,(H,25,29).
What are the key properties of 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide?
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide has a molecular weight of 467.25 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide is sourced from PubChem (CID 19551877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).