(E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate

C15H13F3N3O2- — CID 154228960

IUPAC(E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate
SMILESCC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1/C=C/C(=O)[O-]
InChIInChI=1S/C15H14F3N3O2/c1-9(2)14-10(3-6-13(22)23)8-21(20-14)12-5-4-11(7-19-12)15(16,17)18/h3-9H,1-2H3,(H,22,23)/p-1/b6-3+
InChIKeyHUAOGZPWENHRME-ZZXKWVIFSA-M
MW324.28 g/mol
LogP2.17
Rot. Bonds4

About (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate

(E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 154228960) has the molecular formula C15H13F3N3O2- and a molecular weight of 324.28 g/mol. Its IUPAC name is (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate
PubChem CID154228960
Molecular FormulaC15H13F3N3O2-
Molecular Weight324.28 g/mol
Exact Mass324.10
IUPAC Name(E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate
SMILESCC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1/C=C/C(=O)[O-]
InChIInChI=1S/C15H14F3N3O2/c1-9(2)14-10(3-6-13(22)23)8-21(20-14)12-5-4-11(7-19-12)15(16,17)18/h3-9H,1-2H3,(H,22,23)/p-1/b6-3+
InChIKeyHUAOGZPWENHRME-ZZXKWVIFSA-M
XLogP2.17
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methoxy]pyrazole-5-carbaldehyde
CID 86606285
[3-methoxy-5-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] acetate
CID 91316923
[3-methoxy-4-[2-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethoxy]phenyl] acetate
CID 90978269
4-amino-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylic acid
CID 107345897
[3-chloro-2-[3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]propoxy]phenyl] propanoate
CID 91451220
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43168608
2-(3-methyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)pyridine
CID 134947582
(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 47046234
(2R)-3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119368494
3-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbonyl]amino]butanoic acid
CID 119348310
N-(3-hydroxybutyl)-1-[5-(trifluoromethyl)-2-pyridinyl]triazole-4-carboxamide
CID 111428828
3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-amine
CID 43381323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate (CID 154228960) is (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate is CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1/C=C/C(=O)[O-].
What is the InChIKey of (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is HUAOGZPWENHRME-ZZXKWVIFSA-M. The full InChI is InChI=1S/C15H14F3N3O2/c1-9(2)14-10(3-6-13(22)23)8-21(20-14)12-5-4-11(7-19-12)15(16,17)18/h3-9H,1-2H3,(H,22,23)/p-1/b6-3+.
What are the key properties of (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate?
(E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 324.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 154228960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).