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

C22H19F3N6O2 — CID 137049481

IUPAC2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC(Cc3ccc(C(F)(F)F)cc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H19F3N6O2/c1-13-17(10-26-31(13)21-27-19(32)18-3-2-8-30(18)28-21)20(33)29-11-15(12-29)9-14-4-6-16(7-5-14)22(23,24)25/h2-8,10,15H,9,11-12H2,1H3,(H,27,28,32)
InChIKeyPWNKRZARTIAXCB-UHFFFAOYSA-N
MW456.43 g/mol
LogP2.85
Rot. Bonds4

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

2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049481) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049481
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CC(Cc3ccc(C(F)(F)F)cc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H19F3N6O2/c1-13-17(10-26-31(13)21-27-19(32)18-3-2-8-30(18)28-21)20(33)29-11-15(12-29)9-14-4-6-16(7-5-14)22(23,24)25/h2-8,10,15H,9,11-12H2,1H3,(H,27,28,32)
InChIKeyPWNKRZARTIAXCB-UHFFFAOYSA-N
XLogP2.85
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(azetidine-1-carbonyl)-2-methyl-N-[2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]pyrazole-3-carboxamide
CID 71288502
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-(azetidine-1-carbonyl)-N-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 165415380
1-[4-oxo-5-[(4-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 156021163
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049481) is 2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-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-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CC(Cc3ccc(C(F)(F)F)cc3)C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is PWNKRZARTIAXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-13-17(10-26-31(13)21-27-19(32)18-3-2-8-30(18)28-21)20(33)29-11-15(12-29)9-14-4-6-16(7-5-14)22(23,24)25/h2-8,10,15H,9,11-12H2,1H3,(H,27,28,32).
What are the key properties of 2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 456.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).