1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one

C18H18F3N3O — CID 159191508

IUPAC1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)C1=CCCC1
InChIInChI=1S/C18H18F3N3O/c1-12-14(6-8-16(25)13-4-2-3-5-13)11-24(23-12)15-7-9-17(22-10-15)18(19,20)21/h4,7,9-11H,2-3,5-6,8H2,1H3
InChIKeyFJJJKKVBOQULEA-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.21
Rot. Bonds5

About 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one

1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one (PubChem CID 159191508) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
PubChem CID159191508
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one
SMILESCc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)C1=CCCC1
InChIInChI=1S/C18H18F3N3O/c1-12-14(6-8-16(25)13-4-2-3-5-13)11-24(23-12)15-7-9-17(22-10-15)18(19,20)21/h4,7,9-11H,2-3,5-6,8H2,1H3
InChIKeyFJJJKKVBOQULEA-UHFFFAOYSA-N
XLogP4.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one (CID 159191508) is 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one is Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)C1=CCCC1.
What is the InChIKey of 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?
The InChIKey is FJJJKKVBOQULEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-12-14(6-8-16(25)13-4-2-3-5-13)11-24(23-12)15-7-9-17(22-10-15)18(19,20)21/h4,7,9-11H,2-3,5-6,8H2,1H3.
What are the key properties of 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one?
1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one has a molecular weight of 349.36 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenten-1-yl)-3-[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 159191508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).