N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

C18H23ClF4N4O — CID 119661216

IUPACN-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F.Cl
InChIInChI=1S/C18H22F4N4O.ClH/c1-11(2)14(23)8-9-25(3)17(27)12-10-24-26(16(12)18(20,21)22)15-7-5-4-6-13(15)19;/h4-7,10-11,14H,8-9,23H2,1-3H3;1H
InChIKeyKERRSNJUMFYQIM-UHFFFAOYSA-N
MW422.85 g/mol
LogP3.90
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride

N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (PubChem CID 119661216) has the molecular formula C18H23ClF4N4O and a molecular weight of 422.85 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
PubChem CID119661216
Molecular FormulaC18H23ClF4N4O
Molecular Weight422.85 g/mol
Exact Mass422.15
IUPAC NameN-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F.Cl
InChIInChI=1S/C18H22F4N4O.ClH/c1-11(2)14(23)8-9-25(3)17(27)12-10-24-26(16(12)18(20,21)22)15-7-5-4-6-13(15)19;/h4-7,10-11,14H,8-9,23H2,1-3H3;1H
InChIKeyKERRSNJUMFYQIM-UHFFFAOYSA-N
XLogP3.90
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-4-methylpentyl)-N-methyl-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119660528
2-[[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119358426
N-[(4-chlorophenyl)methyl]-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813931
N-[(2-chlorophenyl)methyl]-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813721
N-(3-amino-4-methylpentyl)-1-(4-fluorophenyl)-N-methyl-5-propan-2-ylpyrazole-4-carboxamide;hydrochloride
CID 119659165
1-(2-fluorophenyl)-N-[2-(N-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813879
N-(3-amino-4-methylpentyl)-N-methyl-2-methylsulfanylbenzamide;hydrochloride
CID 119658400
N-(3-amino-4-methylpentyl)-2,6-difluoro-N-methylbenzamide
CID 81484058
N-[3-(N-ethylanilino)propyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813848
1-(2-fluorophenyl)-N-[3-[2-methoxyethyl(methyl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822501
N-(3-amino-4-methylpentyl)-1-benzyl-5-ethyl-N-methylpyrazole-4-carboxamide;hydrochloride
CID 119659628
N-(3-amino-4-methylpentyl)-2,5-difluoro-N-methylbenzamide;hydrochloride
CID 119658393

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride (CID 119661216) is N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is CC(C)C(N)CCN(C)C(=O)c1cnn(-c2ccccc2F)c1C(F)(F)F.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
The InChIKey is KERRSNJUMFYQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O.ClH/c1-11(2)14(23)8-9-25(3)17(27)12-10-24-26(16(12)18(20,21)22)15-7-5-4-6-13(15)19;/h4-7,10-11,14H,8-9,23H2,1-3H3;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride?
N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride has a molecular weight of 422.85 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-1-(2-fluorophenyl)-N-methyl-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119661216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).