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

C20H21F3N6O3 — CID 137049815

IUPAC2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(=O)CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H21F3N6O3/c1-12-14(11-24-29(12)19-25-17(31)15-3-2-8-28(15)26-19)18(32)27-9-5-13(6-10-27)16(30)4-7-20(21,22)23/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26,31)
InChIKeyPYCFKZZRXNOQOW-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.28
Rot. Bonds5

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

2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049815) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049815
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(C(=O)CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H21F3N6O3/c1-12-14(11-24-29(12)19-25-17(31)15-3-2-8-28(15)26-19)18(32)27-9-5-13(6-10-27)16(30)4-7-20(21,22)23/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26,31)
InChIKeyPYCFKZZRXNOQOW-UHFFFAOYSA-N
XLogP2.28
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049815) is 2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(C(=O)CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PYCFKZZRXNOQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-12-14(11-24-29(12)19-25-17(31)15-3-2-8-28(15)26-19)18(32)27-9-5-13(6-10-27)16(30)4-7-20(21,22)23/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,25,26,31).
What are the key properties of 2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 450.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).