2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C18H19F3N6O3 — CID 137049523

IUPAC2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H19F3N6O3/c1-10-12(16(30)25-7-4-11(5-8-25)14(28)18(19,20)21)9-22-27(10)17-23-15(29)13-3-2-6-26(13)24-17/h2-3,6,9,11,14,28H,4-5,7-8H2,1H3,(H,23,24,29)
InChIKeyUXUQUNVWNSPBBD-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.29
Rot. Bonds3

About 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049523) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049523
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC Name2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H19F3N6O3/c1-10-12(16(30)25-7-4-11(5-8-25)14(28)18(19,20)21)9-22-27(10)17-23-15(29)13-3-2-6-26(13)24-17/h2-3,6,9,11,14,28H,4-5,7-8H2,1H3,(H,23,24,29)
InChIKeyUXUQUNVWNSPBBD-UHFFFAOYSA-N
XLogP1.29
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049523) is 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(C(O)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UXUQUNVWNSPBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O3/c1-10-12(16(30)25-7-4-11(5-8-25)14(28)18(19,20)21)9-22-27(10)17-23-15(29)13-3-2-6-26(13)24-17/h2-3,6,9,11,14,28H,4-5,7-8H2,1H3,(H,23,24,29).
What are the key properties of 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 424.38 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).