3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile

C25H21N9O2S — CID 137049602

IUPAC3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1c(C(=O)N2CCN(c3nc(-c4cccc(C#N)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H21N9O2S/c1-16-19(14-27-34(16)24-29-22(35)21-6-3-7-33(21)30-24)23(36)31-8-10-32(11-9-31)25-28-20(15-37-25)18-5-2-4-17(12-18)13-26/h2-7,12,14-15H,8-11H2,1H3,(H,29,30,35)
InChIKeySNWLQRMTIIHCHY-UHFFFAOYSA-N
MW511.57 g/mol
LogP2.47
Rot. Bonds4

About 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile

3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 137049602) has the molecular formula C25H21N9O2S and a molecular weight of 511.57 g/mol. Its IUPAC name is 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID137049602
Molecular FormulaC25H21N9O2S
Molecular Weight511.57 g/mol
Exact Mass511.15
IUPAC Name3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCc1c(C(=O)N2CCN(c3nc(-c4cccc(C#N)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H21N9O2S/c1-16-19(14-27-34(16)24-29-22(35)21-6-3-7-33(21)30-24)23(36)31-8-10-32(11-9-31)25-28-20(15-37-25)18-5-2-4-17(12-18)13-26/h2-7,12,14-15H,8-11H2,1H3,(H,29,30,35)
InChIKeySNWLQRMTIIHCHY-UHFFFAOYSA-N
XLogP2.47
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile (CID 137049602) is 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile is Cc1c(C(=O)N2CCN(c3nc(-c4cccc(C#N)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is SNWLQRMTIIHCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O2S/c1-16-19(14-27-34(16)24-29-22(35)21-6-3-7-33(21)30-24)23(36)31-8-10-32(11-9-31)25-28-20(15-37-25)18-5-2-4-17(12-18)13-26/h2-7,12,14-15H,8-11H2,1H3,(H,29,30,35).
What are the key properties of 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile?
3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 511.57 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 137049602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).