2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal

C10H15F3N4O — CID 155479968

IUPAC2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal
SMILESCN(C)c1cc(C(F)(F)F)nn1CCC(N)C=O
InChIInChI=1S/C10H15F3N4O/c1-16(2)9-5-8(10(11,12)13)15-17(9)4-3-7(14)6-18/h5-7H,3-4,14H2,1-2H3
InChIKeyUYIHSRUNUGMZMI-UHFFFAOYSA-N
MW264.25 g/mol
LogP0.88
Rot. Bonds5

About 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal

2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal (PubChem CID 155479968) has the molecular formula C10H15F3N4O and a molecular weight of 264.25 g/mol. Its IUPAC name is 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal.

Molecular Properties

Compound Name2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal
PubChem CID155479968
Molecular FormulaC10H15F3N4O
Molecular Weight264.25 g/mol
Exact Mass264.12
IUPAC Name2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal
SMILESCN(C)c1cc(C(F)(F)F)nn1CCC(N)C=O
InChIInChI=1S/C10H15F3N4O/c1-16(2)9-5-8(10(11,12)13)15-17(9)4-3-7(14)6-18/h5-7H,3-4,14H2,1-2H3
InChIKeyUYIHSRUNUGMZMI-UHFFFAOYSA-N
XLogP0.88
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal?
The IUPAC name of 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal (CID 155479968) is 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal.
What is the SMILES notation for 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal?
The canonical SMILES for 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal is CN(C)c1cc(C(F)(F)F)nn1CCC(N)C=O.
What is the InChIKey of 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal?
The InChIKey is UYIHSRUNUGMZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O/c1-16(2)9-5-8(10(11,12)13)15-17(9)4-3-7(14)6-18/h5-7H,3-4,14H2,1-2H3.
What are the key properties of 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal?
2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal has a molecular weight of 264.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(dimethylamino)-3-(trifluoromethyl)pyrazol-1-yl]butanal is sourced from PubChem (CID 155479968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).