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

C19H18Br2F3N5O — CID 19394657

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)n2)cc1
InChIInChI=1S/C19H18Br2F3N5O/c1-11-3-5-13(6-4-11)9-28-10-14(20)18(27-28)25-15(30)7-8-29-12(2)16(21)17(26-29)19(22,23)24/h3-6,10H,7-9H2,1-2H3,(H,25,27,30)
InChIKeyOTTIPSUHNBFMBM-UHFFFAOYSA-N
MW549.19 g/mol
LogP5.32
Rot. Bonds6

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

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19394657) has the molecular formula C19H18Br2F3N5O and a molecular weight of 549.19 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19394657
Molecular FormulaC19H18Br2F3N5O
Molecular Weight549.19 g/mol
Exact Mass546.98
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)n2)cc1
InChIInChI=1S/C19H18Br2F3N5O/c1-11-3-5-13(6-4-11)9-28-10-14(20)18(27-28)25-15(30)7-8-29-12(2)16(21)17(26-29)19(22,23)24/h3-6,10H,7-9H2,1-2H3,(H,25,27,30)
InChIKeyOTTIPSUHNBFMBM-UHFFFAOYSA-N
XLogP5.32
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.19
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394631
2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492226
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19551896
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide
CID 19394618
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19394634
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19347272
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563629
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19550123
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 19559984
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552103
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19284023
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19561511

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19394657) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1ccc(Cn2cc(Br)c(NC(=O)CCn3nc(C(F)(F)F)c(Br)c3C)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is OTTIPSUHNBFMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2F3N5O/c1-11-3-5-13(6-4-11)9-28-10-14(20)18(27-28)25-15(30)7-8-29-12(2)16(21)17(26-29)19(22,23)24/h3-6,10H,7-9H2,1-2H3,(H,25,27,30).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 549.19 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19394657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).