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

C23H21N7O2S — CID 137049194

IUPAC2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H21N7O2S/c1-14-16(13-24-30(14)23-26-20(31)18-6-4-10-29(18)27-23)22(32)28-11-8-15(9-12-28)21-25-17-5-2-3-7-19(17)33-21/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,27,31)
InChIKeyRRMGTHVLKNOHJI-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.15
Rot. Bonds3

About 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-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)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049194) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-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)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049194
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H21N7O2S/c1-14-16(13-24-30(14)23-26-20(31)18-6-4-10-29(18)27-23)22(32)28-11-8-15(9-12-28)21-25-17-5-2-3-7-19(17)33-21/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,27,31)
InChIKeyRRMGTHVLKNOHJI-UHFFFAOYSA-N
XLogP3.15
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-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

US9790220, Example 10
CID 126666451
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
N-[4-methyl-5-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]acetamide
CID 137049769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-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)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049194) is 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-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)piperidine-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)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RRMGTHVLKNOHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-14-16(13-24-30(14)23-26-20(31)18-6-4-10-29(18)27-23)22(32)28-11-8-15(9-12-28)21-25-17-5-2-3-7-19(17)33-21/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,26,27,31).
What are the key properties of 2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-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)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 459.54 g/mol, XLogP of 3.15, 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]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).