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

C18H16F3N9O3 — CID 137049619

IUPAC2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3nnc(C(F)(F)F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H16F3N9O3/c1-10-11(9-22-30(10)16-23-13(31)12-3-2-4-29(12)26-16)14(32)27-5-7-28(8-6-27)17-25-24-15(33-17)18(19,20)21/h2-4,9H,5-8H2,1H3,(H,23,26,31)
InChIKeyDZKMHMSQWLFCRL-UHFFFAOYSA-N
MW463.38 g/mol
LogP0.88
Rot. Bonds3

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

2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049619) has the molecular formula C18H16F3N9O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049619
Molecular FormulaC18H16F3N9O3
Molecular Weight463.38 g/mol
Exact Mass463.13
IUPAC Name2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3nnc(C(F)(F)F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H16F3N9O3/c1-10-11(9-22-30(10)16-23-13(31)12-3-2-4-29(12)26-16)14(32)27-5-7-28(8-6-27)17-25-24-15(33-17)18(19,20)21/h2-4,9H,5-8H2,1H3,(H,23,26,31)
InChIKeyDZKMHMSQWLFCRL-UHFFFAOYSA-N
XLogP0.88
TPSA130.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-methyl-4-(pyrrolidine-1-carbonyl)-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666029
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
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377849
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049619) is 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-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-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3nnc(C(F)(F)F)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DZKMHMSQWLFCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N9O3/c1-10-11(9-22-30(10)16-23-13(31)12-3-2-4-29(12)26-16)14(32)27-5-7-28(8-6-27)17-25-24-15(33-17)18(19,20)21/h2-4,9H,5-8H2,1H3,(H,23,26,31).
What are the key properties of 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 463.38 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).