(4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone

C13H11ClF3N3O — CID 105130663

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H11ClF3N3O/c1-7(2)20-11(9(14)6-19-20)12(21)10-4-3-8(5-18-10)13(15,16)17/h3-7H,1-2H3
InChIKeyBRWGYOIPVJJXCA-UHFFFAOYSA-N
MW317.70 g/mol
LogP3.76
Rot. Bonds3

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone

(4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 105130663) has the molecular formula C13H11ClF3N3O and a molecular weight of 317.70 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID105130663
Molecular FormulaC13H11ClF3N3O
Molecular Weight317.70 g/mol
Exact Mass317.05
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H11ClF3N3O/c1-7(2)20-11(9(14)6-19-20)12(21)10-4-3-8(5-18-10)13(15,16)17/h3-7H,1-2H3
InChIKeyBRWGYOIPVJJXCA-UHFFFAOYSA-N
XLogP3.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-methyl-N'-[1-(3-pyridinyl)ethylidene]-1H-pyrazole-5-carbohydrazide
CID 9618019
(4-Chloro-phenyl)-(2-methyl-2H-pyrazol-3-yl)-methanone
CID 603786
(E)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(dimethylamino)-2-propen-1-one
CID 1472835
4-chloro-2,5-dimethyl-N-[(E)-pyridin-3-ylmethylideneamino]pyrazole-3-carboxamide
CID 6873491
1-(4-Chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 2809209
6-[2-(3-Chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-2-oxoethyl]pyridine-3-carbonitrile
CID 71813652
(2-Chloropyridin-3-yl)-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
CID 3657807
1-[1-[2-(4-Fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-one
CID 68230044
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](2-pyridinyl)methanone
CID 1483324
2-[1-(5-Chloropyridine-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 75393457
N-[(6-n-butyl-3-pyridyl)methyl]-chloro-3-ethyl-1-methyl-5-pyrazolecarboxamide
CID 14771162
4-chloro-3-ethyl-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 14771156

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 105130663) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone is CC(C)n1ncc(Cl)c1C(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is BRWGYOIPVJJXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O/c1-7(2)20-11(9(14)6-19-20)12(21)10-4-3-8(5-18-10)13(15,16)17/h3-7H,1-2H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 317.70 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 105130663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).