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

C18H23N7O4S — CID 137049721

IUPAC2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C18H23N7O4S/c1-3-11-30(28,29)23-9-7-22(8-10-23)17(27)14-12-19-25(13(14)2)18-20-16(26)15-5-4-6-24(15)21-18/h4-6,12H,3,7-11H2,1-2H3,(H,20,21,26)
InChIKeyQKWZDCUTBZBHRP-UHFFFAOYSA-N
MW433.49 g/mol
LogP0.01
Rot. Bonds5

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

2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049721) has the molecular formula C18H23N7O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049721
Molecular FormulaC18H23N7O4S
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C18H23N7O4S/c1-3-11-30(28,29)23-9-7-22(8-10-23)17(27)14-12-19-25(13(14)2)18-20-16(26)15-5-4-6-24(15)21-18/h4-6,12H,3,7-11H2,1-2H3,(H,20,21,26)
InChIKeyQKWZDCUTBZBHRP-UHFFFAOYSA-N
XLogP0.01
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 137049058
CID 137049058
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
2-[4-(4-cyclopropyl-4-hydroxypiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049098
2-[5-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049104

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(4-propylsulfonylpiperazine-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-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049721) is 2-[5-methyl-4-(4-propylsulfonylpiperazine-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-propylsulfonylpiperazine-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-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CCCS(=O)(=O)N1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1.
What is the InChIKey of 2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QKWZDCUTBZBHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4S/c1-3-11-30(28,29)23-9-7-22(8-10-23)17(27)14-12-19-25(13(14)2)18-20-16(26)15-5-4-6-24(15)21-18/h4-6,12H,3,7-11H2,1-2H3,(H,20,21,26).
What are the key properties of 2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 433.49 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).