2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H19N7O2S — CID 137049158

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H19N7O2S/c30-19-17-5-3-9-28(17)26-22(25-19)29-13-15(12-23-29)21(31)27-10-7-14(8-11-27)20-24-16-4-1-2-6-18(16)32-20/h1-6,9,12-14H,7-8,10-11H2,(H,25,26,30)
InChIKeyRXFWLOQWFKKATH-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.84
Rot. Bonds3

About 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049158) has the molecular formula C22H19N7O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049158
Molecular FormulaC22H19N7O2S
Molecular Weight445.51 g/mol
Exact Mass445.13
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C22H19N7O2S/c30-19-17-5-3-9-28(17)26-22(25-19)29-13-15(12-23-29)21(31)27-10-7-14(8-11-27)20-24-16-4-1-2-6-18(16)32-20/h1-6,9,12-14H,7-8,10-11H2,(H,25,26,30)
InChIKeyRXFWLOQWFKKATH-UHFFFAOYSA-N
XLogP2.84
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(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-[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
2-[5-methyl-4-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049806
2-[5-methyl-4-[4-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049828

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-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)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049158) is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-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)piperidine-1-carbonyl]pyrazol-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)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RXFWLOQWFKKATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O2S/c30-19-17-5-3-9-28(17)26-22(25-19)29-13-15(12-23-29)21(31)27-10-7-14(8-11-27)20-24-16-4-1-2-6-18(16)32-20/h1-6,9,12-14H,7-8,10-11H2,(H,25,26,30).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 445.51 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).