(E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide

C15H16F3N5O2 — CID 23661287

IUPAC(E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide
SMILESC/C(=C\C(=O)N(C)C)c1c(C)n(-c2nccc(C(F)(F)F)n2)[nH]c1=O
InChIInChI=1S/C15H16F3N5O2/c1-8(7-11(24)22(3)4)12-9(2)23(21-13(12)25)14-19-6-5-10(20-14)15(16,17)18/h5-7H,1-4H3,(H,21,25)/b8-7+
InChIKeyCSLWHSHNNPEPBP-BQYQJAHWSA-N
MW355.32 g/mol
LogP1.77
Rot. Bonds3

About (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide

(E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide (PubChem CID 23661287) has the molecular formula C15H16F3N5O2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide
PubChem CID23661287
Molecular FormulaC15H16F3N5O2
Molecular Weight355.32 g/mol
Exact Mass355.13
IUPAC Name(E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide
SMILESC/C(=C\C(=O)N(C)C)c1c(C)n(-c2nccc(C(F)(F)F)n2)[nH]c1=O
InChIInChI=1S/C15H16F3N5O2/c1-8(7-11(24)22(3)4)12-9(2)23(21-13(12)25)14-19-6-5-10(20-14)15(16,17)18/h5-7H,1-4H3,(H,21,25)/b8-7+
InChIKeyCSLWHSHNNPEPBP-BQYQJAHWSA-N
XLogP1.77
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide (CID 23661287) is (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide is C/C(=C\C(=O)N(C)C)c1c(C)n(-c2nccc(C(F)(F)F)n2)[nH]c1=O.
What is the InChIKey of (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide?
The InChIKey is CSLWHSHNNPEPBP-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16F3N5O2/c1-8(7-11(24)22(3)4)12-9(2)23(21-13(12)25)14-19-6-5-10(20-14)15(16,17)18/h5-7H,1-4H3,(H,21,25)/b8-7+.
What are the key properties of (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide?
(E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide has a molecular weight of 355.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-3-[3-methyl-5-oxo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazol-4-yl]but-2-enamide is sourced from PubChem (CID 23661287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).