4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one

C17H13ClF3N3O — CID 46832572

IUPAC4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cc1ccccc1Cl
InChIInChI=1S/C17H13ClF3N3O/c1-10-13(8-11-4-2-3-5-14(11)18)16(25)24(23-10)15-7-6-12(9-22-15)17(19,20)21/h2-7,9,23H,8H2,1H3
InChIKeyADHFCQJXNUOSGV-UHFFFAOYSA-N
MW367.76 g/mol
LogP4.13
Rot. Bonds3

About 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one

4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 46832572) has the molecular formula C17H13ClF3N3O and a molecular weight of 367.76 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID46832572
Molecular FormulaC17H13ClF3N3O
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cc1ccccc1Cl
InChIInChI=1S/C17H13ClF3N3O/c1-10-13(8-11-4-2-3-5-14(11)18)16(25)24(23-10)15-7-6-12(9-22-15)17(19,20)21/h2-7,9,23H,8H2,1H3
InChIKeyADHFCQJXNUOSGV-UHFFFAOYSA-N
XLogP4.13
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one (CID 46832572) is 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is ADHFCQJXNUOSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O/c1-10-13(8-11-4-2-3-5-14(11)18)16(25)24(23-10)15-7-6-12(9-22-15)17(19,20)21/h2-7,9,23H,8H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one?
4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 367.76 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 46832572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).