3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C21H21FN6O2 — CID 135460470

IUPAC3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2cc(CN(C)Cc3n[nH]c(=O)[nH]3)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H21FN6O2/c1-27(13-19-23-21(29)25-24-19)11-15-12-28(17-6-8-18(30-2)9-7-17)26-20(15)14-4-3-5-16(22)10-14/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25,29)
InChIKeyCVBSYJNAMNFSOR-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.73
Rot. Bonds7

About 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135460470) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135460470
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1ccc(-n2cc(CN(C)Cc3n[nH]c(=O)[nH]3)c(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H21FN6O2/c1-27(13-19-23-21(29)25-24-19)11-15-12-28(17-6-8-18(30-2)9-7-17)26-20(15)14-4-3-5-16(22)10-14/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25,29)
InChIKeyCVBSYJNAMNFSOR-UHFFFAOYSA-N
XLogP2.73
TPSA91.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135460470) is 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is COc1ccc(-n2cc(CN(C)Cc3n[nH]c(=O)[nH]3)c(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CVBSYJNAMNFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-27(13-19-23-21(29)25-24-19)11-15-12-28(17-6-8-18(30-2)9-7-17)26-20(15)14-4-3-5-16(22)10-14/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25,29).
What are the key properties of 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 408.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135460470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).