2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H22N8O4S2 — CID 137049765

IUPAC2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)s1
InChIInChI=1S/C20H22N8O4S2/c1-12-19(33-14(3)22-12)34(31,32)26-9-7-25(8-10-26)18(30)15-11-21-28(13(15)2)20-23-17(29)16-5-4-6-27(16)24-20/h4-6,11H,7-10H2,1-3H3,(H,23,24,29)
InChIKeyUNGIALNDZVXASW-UHFFFAOYSA-N
MW502.58 g/mol
LogP0.74
Rot. Bonds4

About 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049765) has the molecular formula C20H22N8O4S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049765
Molecular FormulaC20H22N8O4S2
Molecular Weight502.58 g/mol
Exact Mass502.12
IUPAC Name2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)s1
InChIInChI=1S/C20H22N8O4S2/c1-12-19(33-14(3)22-12)34(31,32)26-9-7-25(8-10-26)18(30)15-11-21-28(13(15)2)20-23-17(29)16-5-4-6-27(16)24-20/h4-6,11H,7-10H2,1-3H3,(H,23,24,29)
InChIKeyUNGIALNDZVXASW-UHFFFAOYSA-N
XLogP0.74
TPSA138.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

2-[5-methyl-4-[4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049449
2-[5-methyl-4-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049488
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 137049532
2-[5-methyl-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049566
2-[5-methyl-4-(4-propan-2-ylsulfonylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049576
2-[5-Methyl-4-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049597
2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049601
2-[5-methyl-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049629
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile
CID 137049658
2-[5-methyl-4-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049683
2-[5-methyl-4-(4-pyrrol-1-ylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049685
2-[5-methyl-4-(4-propylsulfonylpiperazine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049721

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049765) is 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)s1.
What is the InChIKey of 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UNGIALNDZVXASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O4S2/c1-12-19(33-14(3)22-12)34(31,32)26-9-7-25(8-10-26)18(30)15-11-21-28(13(15)2)20-23-17(29)16-5-4-6-27(16)24-20/h4-6,11H,7-10H2,1-3H3,(H,23,24,29).
What are the key properties of 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 502.58 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).