N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C15H19BrF3N3O — CID 17020509

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1c(Br)c(C(F)(F)F)nn1C)C1CC2CCC1C2
InChIInChI=1S/C15H19BrF3N3O/c1-7(10-6-8-3-4-9(10)5-8)20-14(23)12-11(16)13(15(17,18)19)21-22(12)2/h7-10H,3-6H2,1-2H3,(H,20,23)
InChIKeyKHLWMNDVTGHUOK-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.76
Rot. Bonds3

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 17020509) has the molecular formula C15H19BrF3N3O and a molecular weight of 394.24 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID17020509
Molecular FormulaC15H19BrF3N3O
Molecular Weight394.24 g/mol
Exact Mass393.07
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1c(Br)c(C(F)(F)F)nn1C)C1CC2CCC1C2
InChIInChI=1S/C15H19BrF3N3O/c1-7(10-6-8-3-4-9(10)5-8)20-14(23)12-11(16)13(15(17,18)19)21-22(12)2/h7-10H,3-6H2,1-2H3,(H,20,23)
InChIKeyKHLWMNDVTGHUOK-UHFFFAOYSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3533684
4-bromo-1-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4770714
4-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167065173
N-[1-(3-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4511702
N~3~-(2-Adamantyl)-4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768722
N-(1-Adamantylmethyl)-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4769518
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4769626
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4770136
4-bromo-1-methyl-N-(2-methylcyclohexyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4772396
N-[1-(1-Adamantyl)butyl]-4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4772441
N-[1-(3-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 4774531
N-[1-(bicyclo[2.2.1]hept-2-yl)ethyl]-2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanamide
CID 17020403

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 17020509) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(NC(=O)c1c(Br)c(C(F)(F)F)nn1C)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KHLWMNDVTGHUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF3N3O/c1-7(10-6-8-3-4-9(10)5-8)20-14(23)12-11(16)13(15(17,18)19)21-22(12)2/h7-10H,3-6H2,1-2H3,(H,20,23).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 394.24 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 17020509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).