N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide

C17H21F3N4O — CID 120605651

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cnn1C(C)(C)C
InChIInChI=1S/C17H21F3N4O/c1-10-14(9-22-24(10)16(2,3)4)15(25)23-13-6-11(8-21)5-12(7-13)17(18,19)20/h5-7,9H,8,21H2,1-4H3,(H,23,25)
InChIKeyCDHHCRDORVMZGB-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.68
Rot. Bonds3

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide (PubChem CID 120605651) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
PubChem CID120605651
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cnn1C(C)(C)C
InChIInChI=1S/C17H21F3N4O/c1-10-14(9-22-24(10)16(2,3)4)15(25)23-13-6-11(8-21)5-12(7-13)17(18,19)20/h5-7,9H,8,21H2,1-4H3,(H,23,25)
InChIKeyCDHHCRDORVMZGB-UHFFFAOYSA-N
XLogP3.68
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
CID 120605053
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butylpyrazole-4-carboxamide
CID 120604907
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 120605381
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidine-5-carboxamide
CID 120605495
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 120604998
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 120605549
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 120604881
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 120604706
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylanilino)acetamide
CID 120604571
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-ethylthiadiazole-5-carboxamide;hydrochloride
CID 120604802
N-(1-amino-2-methylpropan-2-yl)-1-tert-butyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119521515

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide (CID 120605651) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cnn1C(C)(C)C.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide?
The InChIKey is CDHHCRDORVMZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-10-14(9-22-24(10)16(2,3)4)15(25)23-13-6-11(8-21)5-12(7-13)17(18,19)20/h5-7,9H,8,21H2,1-4H3,(H,23,25).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide has a molecular weight of 354.38 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 120605651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).