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

C15H18BrClF3N5O — CID 4866946

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1nn(CCCNC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)cc1Br
InChIInChI=1S/C15H18BrClF3N5O/c1-9-11(16)8-24(22-9)6-3-5-21-12(26)4-7-25-10(2)13(17)14(23-25)15(18,19)20/h8H,3-7H2,1-2H3,(H,21,26)
InChIKeyRGEYFTFAUFEPNU-UHFFFAOYSA-N
MW456.69 g/mol
LogP3.73
Rot. Bonds7

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

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 4866946) has the molecular formula C15H18BrClF3N5O and a molecular weight of 456.69 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID4866946
Molecular FormulaC15H18BrClF3N5O
Molecular Weight456.69 g/mol
Exact Mass455.03
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1nn(CCCNC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)cc1Br
InChIInChI=1S/C15H18BrClF3N5O/c1-9-11(16)8-24(22-9)6-3-5-21-12(26)4-7-25-10(2)13(17)14(23-25)15(18,19)20/h8H,3-7H2,1-2H3,(H,21,26)
InChIKeyRGEYFTFAUFEPNU-UHFFFAOYSA-N
XLogP3.73
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.69
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 4866946) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1nn(CCCNC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is RGEYFTFAUFEPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClF3N5O/c1-9-11(16)8-24(22-9)6-3-5-21-12(26)4-7-25-10(2)13(17)14(23-25)15(18,19)20/h8H,3-7H2,1-2H3,(H,21,26).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 456.69 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 4866946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).