3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride

C15H18ClF3N4O — CID 119746103

IUPAC3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1.Cl
InChIInChI=1S/C15H17F3N4O.ClH/c1-10(19)8-14(23)20-9-11-2-4-12(5-3-11)22-7-6-13(21-22)15(16,17)18;/h2-7,10H,8-9,19H2,1H3,(H,20,23);1H
InChIKeyIWKMWNBMAHOWHZ-UHFFFAOYSA-N
MW362.78 g/mol
LogP2.67
Rot. Bonds5

About 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride

3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride (PubChem CID 119746103) has the molecular formula C15H18ClF3N4O and a molecular weight of 362.78 g/mol. Its IUPAC name is 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride
PubChem CID119746103
Molecular FormulaC15H18ClF3N4O
Molecular Weight362.78 g/mol
Exact Mass362.11
IUPAC Name3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1.Cl
InChIInChI=1S/C15H17F3N4O.ClH/c1-10(19)8-14(23)20-9-11-2-4-12(5-3-11)22-7-6-13(21-22)15(16,17)18;/h2-7,10H,8-9,19H2,1H3,(H,20,23);1H
InChIKeyIWKMWNBMAHOWHZ-UHFFFAOYSA-N
XLogP2.67
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride (CID 119746103) is 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride is CC(N)CC(=O)NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1.Cl.
What is the InChIKey of 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride?
The InChIKey is IWKMWNBMAHOWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O.ClH/c1-10(19)8-14(23)20-9-11-2-4-12(5-3-11)22-7-6-13(21-22)15(16,17)18;/h2-7,10H,8-9,19H2,1H3,(H,20,23);1H.
What are the key properties of 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride?
3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride has a molecular weight of 362.78 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 119746103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).