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

C23H21N9O2S — CID 137049683

IUPAC2-[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
SMILESCc1c(C(=O)N2CCN(c3nc(-c4ccncc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H21N9O2S/c1-15-17(13-25-32(15)22-27-20(33)19-3-2-8-31(19)28-22)21(34)29-9-11-30(12-10-29)23-26-18(14-35-23)16-4-6-24-7-5-16/h2-8,13-14H,9-12H2,1H3,(H,27,28,33)
InChIKeyVDLIUCDBQDRAMZ-UHFFFAOYSA-N
MW487.55 g/mol
LogP2.00
Rot. Bonds4

About 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

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 (PubChem CID 137049683) has the molecular formula C23H21N9O2S and a molecular weight of 487.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137049683
Molecular FormulaC23H21N9O2S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Name2-[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
SMILESCc1c(C(=O)N2CCN(c3nc(-c4ccncc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C23H21N9O2S/c1-15-17(13-25-32(15)22-27-20(33)19-3-2-8-31(19)28-22)21(34)29-9-11-30(12-10-29)23-26-18(14-35-23)16-4-6-24-7-5-16/h2-8,13-14H,9-12H2,1H3,(H,27,28,33)
InChIKeyVDLIUCDBQDRAMZ-UHFFFAOYSA-N
XLogP2.00
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)N2CCN(c3nc(-c4ccncc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is VDLIUCDBQDRAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O2S/c1-15-17(13-25-32(15)22-27-20(33)19-3-2-8-31(19)28-22)21(34)29-9-11-30(12-10-29)23-26-18(14-35-23)16-4-6-24-7-5-16/h2-8,13-14H,9-12H2,1H3,(H,27,28,33).
What are the key properties of 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?
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 has a molecular weight of 487.55 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137049683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).