3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one

C16H16F3N3O — CID 69397476

IUPAC3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1
InChIInChI=1S/C16H16F3N3O/c1-21(2)9-8-14(23)12-6-4-11(5-7-12)13-10-15(16(17,18)19)22(3)20-13/h4-10H,1-3H3
InChIKeyMBHQRPJCJZSCHV-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.36
Rot. Bonds4

About 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one

3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one (PubChem CID 69397476) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one
PubChem CID69397476
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1
InChIInChI=1S/C16H16F3N3O/c1-21(2)9-8-14(23)12-6-4-11(5-7-12)13-10-15(16(17,18)19)22(3)20-13/h4-10H,1-3H3
InChIKeyMBHQRPJCJZSCHV-UHFFFAOYSA-N
XLogP3.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one (CID 69397476) is 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)cc1.
What is the InChIKey of 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one?
The InChIKey is MBHQRPJCJZSCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-21(2)9-8-14(23)12-6-4-11(5-7-12)13-10-15(16(17,18)19)22(3)20-13/h4-10H,1-3H3.
What are the key properties of 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one?
3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one has a molecular weight of 323.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 69397476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).