4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one

C21H17FN8O2 — CID 178011948

IUPAC4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(-c3ccc4c(c(C(=O)n5ccc(N)n5)nn4C)c3F)cc2)c1=O
InChIInChI=1S/C21H17FN8O2/c1-27-15-8-7-14(12-3-5-13(6-4-12)29-11-24-28(2)21(29)32)18(22)17(15)19(26-27)20(31)30-10-9-16(23)25-30/h3-11H,1-2H3,(H2,23,25)
InChIKeyMYGLCGATLXWSSZ-UHFFFAOYSA-N
MW432.42 g/mol
LogP1.73
Rot. Bonds3

About 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one

4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 178011948) has the molecular formula C21H17FN8O2 and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID178011948
Molecular FormulaC21H17FN8O2
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC Name4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(-c3ccc4c(c(C(=O)n5ccc(N)n5)nn4C)c3F)cc2)c1=O
InChIInChI=1S/C21H17FN8O2/c1-27-15-8-7-14(12-3-5-13(6-4-12)29-11-24-28(2)21(29)32)18(22)17(15)19(26-27)20(31)30-10-9-16(23)25-30/h3-11H,1-2H3,(H2,23,25)
InChIKeyMYGLCGATLXWSSZ-UHFFFAOYSA-N
XLogP1.73
TPSA118.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one (CID 178011948) is 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one is Cn1ncn(-c2ccc(-c3ccc4c(c(C(=O)n5ccc(N)n5)nn4C)c3F)cc2)c1=O.
What is the InChIKey of 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is MYGLCGATLXWSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O2/c1-27-15-8-7-14(12-3-5-13(6-4-12)29-11-24-28(2)21(29)32)18(22)17(15)19(26-27)20(31)30-10-9-16(23)25-30/h3-11H,1-2H3,(H2,23,25).
What are the key properties of 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?
4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 432.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-aminopyrazole-1-carbonyl)-4-fluoro-1-methylindazol-5-yl]phenyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 178011948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).