(Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one

C18H14F3N5OS — CID 171789272

IUPAC(Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one
SMILESNc1c(-c2ccsc2/C=C\C(=O)C2CC2)c(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C18H14F3N5OS/c19-18(20,21)15-14(16(22)26(25-15)17-23-7-1-8-24-17)11-6-9-28-13(11)5-4-12(27)10-2-3-10/h1,4-10H,2-3,22H2/b5-4-
InChIKeyLSWPTFZZACDXLF-PLNGDYQASA-N
MW405.41 g/mol
LogP3.98
Rot. Bonds5

About (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one

(Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one (PubChem CID 171789272) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one
PubChem CID171789272
Molecular FormulaC18H14F3N5OS
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name(Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one
SMILESNc1c(-c2ccsc2/C=C\C(=O)C2CC2)c(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C18H14F3N5OS/c19-18(20,21)15-14(16(22)26(25-15)17-23-7-1-8-24-17)11-6-9-28-13(11)5-4-12(27)10-2-3-10/h1,4-10H,2-3,22H2/b5-4-
InChIKeyLSWPTFZZACDXLF-PLNGDYQASA-N
XLogP3.98
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one?
The IUPAC name of (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one (CID 171789272) is (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one is Nc1c(-c2ccsc2/C=C\C(=O)C2CC2)c(C(F)(F)F)nn1-c1ncccn1.
What is the InChIKey of (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one?
The InChIKey is LSWPTFZZACDXLF-PLNGDYQASA-N. The full InChI is InChI=1S/C18H14F3N5OS/c19-18(20,21)15-14(16(22)26(25-15)17-23-7-1-8-24-17)11-6-9-28-13(11)5-4-12(27)10-2-3-10/h1,4-10H,2-3,22H2/b5-4-.
What are the key properties of (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one?
(Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one has a molecular weight of 405.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one is sourced from PubChem (CID 171789272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).