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

C20H21F3N6O2 — CID 137049485

IUPAC2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC/C=C(/C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIInChI=1S/C20H21F3N6O2/c1-3-15(20(21,22)23)13-6-9-27(10-7-13)18(31)14-11-24-29(12(14)2)19-25-17(30)16-5-4-8-28(16)26-19/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,25,26,30)/b15-3-
InChIKeyBFOMBNSLPHANAA-CQPUUCJISA-N
MW434.42 g/mol
LogP2.88
Rot. Bonds3

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

2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049485) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]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-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049485
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC/C=C(/C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIInChI=1S/C20H21F3N6O2/c1-3-15(20(21,22)23)13-6-9-27(10-7-13)18(31)14-11-24-29(12(14)2)19-25-17(30)16-5-4-8-28(16)26-19/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,25,26,30)/b15-3-
InChIKeyBFOMBNSLPHANAA-CQPUUCJISA-N
XLogP2.88
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

CID 137049058
CID 137049058
4-(azetidine-1-carbonyl)-1-methyl-N-[1-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]pyrazole-5-carboxamide
CID 165415136
4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile
CID 137049021
tert-butyl 2-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137049022
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049031
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049057
2-[4-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
CID 137049065
2-[4-(5-azaspiro[2.5]octane-5-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049066
2-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049067
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049072
2-[5-methyl-4-[4-(2,2,2-trifluoroethoxy)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049079

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]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-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049485) is 2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]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-[(Z)-1,1,1-trifluorobut-2-en-2-yl]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-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is C/C=C(/C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F.
What is the InChIKey of 2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BFOMBNSLPHANAA-CQPUUCJISA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-3-15(20(21,22)23)13-6-9-27(10-7-13)18(31)14-11-24-29(12(14)2)19-25-17(30)16-5-4-8-28(16)26-19/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,25,26,30)/b15-3-.
What are the key properties of 2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 434.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-[(Z)-1,1,1-trifluorobut-2-en-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).