2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one

C17H17ClFN5O4 — CID 20763006

IUPAC2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(Cl)c(OCn2nc(C)n(C)c2=O)c1F
InChIInChI=1S/C17H17ClFN5O4/c1-8-12(16(26)23(4)20-8)14(25)10-5-6-11(18)15(13(10)19)28-7-24-17(27)22(3)9(2)21-24/h5-6,20H,7H2,1-4H3
InChIKeyRIDMXAHVVNLIBS-UHFFFAOYSA-N
MW409.81 g/mol
LogP1.29
Rot. Bonds5

About 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one

2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 20763006) has the molecular formula C17H17ClFN5O4 and a molecular weight of 409.81 g/mol. Its IUPAC name is 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID20763006
Molecular FormulaC17H17ClFN5O4
Molecular Weight409.81 g/mol
Exact Mass409.10
IUPAC Name2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(Cl)c(OCn2nc(C)n(C)c2=O)c1F
InChIInChI=1S/C17H17ClFN5O4/c1-8-12(16(26)23(4)20-8)14(25)10-5-6-11(18)15(13(10)19)28-7-24-17(27)22(3)9(2)21-24/h5-6,20H,7H2,1-4H3
InChIKeyRIDMXAHVVNLIBS-UHFFFAOYSA-N
XLogP1.29
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one (CID 20763006) is 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(Cl)c(OCn2nc(C)n(C)c2=O)c1F.
What is the InChIKey of 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is RIDMXAHVVNLIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O4/c1-8-12(16(26)23(4)20-8)14(25)10-5-6-11(18)15(13(10)19)28-7-24-17(27)22(3)9(2)21-24/h5-6,20H,7H2,1-4H3.
What are the key properties of 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one?
2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 409.81 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-3-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-fluorophenoxy]methyl]-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 20763006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).