2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide

C18H15BrClF4N5O — CID 19532640

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1nn(Cc2ccccc2F)cc1Cl
InChIInChI=1S/C18H15BrClF4N5O/c1-9-14(19)15(18(22,23)24)26-29(9)10(2)17(30)25-16-12(20)8-28(27-16)7-11-5-3-4-6-13(11)21/h3-6,8,10H,7H2,1-2H3,(H,25,27,30)
InChIKeyGQDUCGUVXPLQIS-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.21
Rot. Bonds5

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 19532640) has the molecular formula C18H15BrClF4N5O and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID19532640
Molecular FormulaC18H15BrClF4N5O
Molecular Weight508.70 g/mol
Exact Mass507.01
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1nn(Cc2ccccc2F)cc1Cl
InChIInChI=1S/C18H15BrClF4N5O/c1-9-14(19)15(18(22,23)24)26-29(9)10(2)17(30)25-16-12(20)8-28(27-16)7-11-5-3-4-6-13(11)21/h3-6,8,10H,7H2,1-2H3,(H,25,27,30)
InChIKeyGQDUCGUVXPLQIS-UHFFFAOYSA-N
XLogP5.21
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19532035
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19532561
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19551896
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287684
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532602
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19535289
(2R)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 35529151
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19264405
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19532573
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)propanamide
CID 19532486
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532570
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
CID 39853155

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide (CID 19532640) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide is Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)Nc1nn(Cc2ccccc2F)cc1Cl.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is GQDUCGUVXPLQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF4N5O/c1-9-14(19)15(18(22,23)24)26-29(9)10(2)17(30)25-16-12(20)8-28(27-16)7-11-5-3-4-6-13(11)21/h3-6,8,10H,7H2,1-2H3,(H,25,27,30).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 508.70 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 19532640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).