N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride

C16H21Cl3F3N5O — CID 119641206

IUPACN-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
SMILESCCC(N)(CC)CNC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.Cl.Cl
InChIInChI=1S/C16H19ClF3N5O.2ClH/c1-3-15(21,4-2)9-23-14(26)10-8-24-25(12(10)16(18,19)20)13-11(17)6-5-7-22-13;;/h5-8H,3-4,9,21H2,1-2H3,(H,23,26);2*1H
InChIKeyYJRNWTAKJASPGC-UHFFFAOYSA-N
MW462.73 g/mol
LogP4.03
Rot. Bonds6

About N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride

N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride (PubChem CID 119641206) has the molecular formula C16H21Cl3F3N5O and a molecular weight of 462.73 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
PubChem CID119641206
Molecular FormulaC16H21Cl3F3N5O
Molecular Weight462.73 g/mol
Exact Mass461.08
IUPAC NameN-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
SMILESCCC(N)(CC)CNC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.Cl.Cl
InChIInChI=1S/C16H19ClF3N5O.2ClH/c1-3-15(21,4-2)9-23-14(26)10-8-24-25(12(10)16(18,19)20)13-11(17)6-5-7-22-13;;/h5-8H,3-4,9,21H2,1-2H3,(H,23,26);2*1H
InChIKeyYJRNWTAKJASPGC-UHFFFAOYSA-N
XLogP4.03
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119501500
N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119406316
N-[(2S)-1-aminopropan-2-yl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 120505787
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119511571
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119511572
N-[2-(aminomethyl)cyclopentyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119602270
1-(3-chloro-2-pyridinyl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119426018
1-(3-chloro-2-pyridinyl)-N-methyl-N-(2H-tetrazol-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167873315
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride
CID 120658487
N-(2-amino-2-methylpropyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119630562
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361768
1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285264

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride (CID 119641206) is N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride is CCC(N)(CC)CNC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.Cl.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride?
The InChIKey is YJRNWTAKJASPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N5O.2ClH/c1-3-15(21,4-2)9-23-14(26)10-8-24-25(12(10)16(18,19)20)13-11(17)6-5-7-22-13;;/h5-8H,3-4,9,21H2,1-2H3,(H,23,26);2*1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride?
N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride has a molecular weight of 462.73 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119641206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).