2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H16F2N6O2 — CID 137049307

IUPAC2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H16F2N6O2/c1-11-14(8-23-28(11)20-24-18(29)17-3-2-6-27(17)25-20)19(30)26-9-13(10-26)12-4-5-15(21)16(22)7-12/h2-8,13H,9-10H2,1H3,(H,24,25,29)
InChIKeyIFVHOTAYLGLVPR-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.03
Rot. Bonds3

About 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049307) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049307
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H16F2N6O2/c1-11-14(8-23-28(11)20-24-18(29)17-3-2-6-27(17)25-20)19(30)26-9-13(10-26)12-4-5-15(21)16(22)7-12/h2-8,13H,9-10H2,1H3,(H,24,25,29)
InChIKeyIFVHOTAYLGLVPR-UHFFFAOYSA-N
XLogP2.03
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049307) is 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IFVHOTAYLGLVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2/c1-11-14(8-23-28(11)20-24-18(29)17-3-2-6-27(17)25-20)19(30)26-9-13(10-26)12-4-5-15(21)16(22)7-12/h2-8,13H,9-10H2,1H3,(H,24,25,29).
What are the key properties of 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 410.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-difluorophenyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).