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

C22H20N8O2S — CID 137049473

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20N8O2S/c1-14-15(13-23-30(14)21-25-19(31)17-6-4-8-29(17)26-21)20(32)27-9-11-28(12-10-27)22-24-16-5-2-3-7-18(16)33-22/h2-8,13H,9-12H2,1H3,(H,25,26,31)
InChIKeyWYKGDEQKZKLTDN-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.09
Rot. Bonds3

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

2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049473) has the molecular formula C22H20N8O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049473
Molecular FormulaC22H20N8O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20N8O2S/c1-14-15(13-23-30(14)21-25-19(31)17-6-4-8-29(17)26-21)20(32)27-9-11-28(12-10-27)22-24-16-5-2-3-7-18(16)33-22/h2-8,13H,9-12H2,1H3,(H,25,26,31)
InChIKeyWYKGDEQKZKLTDN-UHFFFAOYSA-N
XLogP2.09
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)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-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049473) is 2-[4-[4-(1,3-benzothiazol-2-yl)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-(1,3-benzothiazol-2-yl)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-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WYKGDEQKZKLTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2S/c1-14-15(13-23-30(14)21-25-19(31)17-6-4-8-29(17)26-21)20(32)27-9-11-28(12-10-27)22-24-16-5-2-3-7-18(16)33-22/h2-8,13H,9-12H2,1H3,(H,25,26,31).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 460.52 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).