2-[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-oxazol-5-yl]benzonitrile

C25H21N9O3 — CID 137049627

IUPAC2-[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-oxazol-5-yl]benzonitrile
SMILESCc1c(C(=O)N2CCN(c3ncc(-c4ccccc4C#N)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H21N9O3/c1-16-19(14-28-34(16)24-29-22(35)20-7-4-8-33(20)30-24)23(36)31-9-11-32(12-10-31)25-27-15-21(37-25)18-6-3-2-5-17(18)13-26/h2-8,14-15H,9-12H2,1H3,(H,29,30,35)
InChIKeyWHGYMRWNOGZXOP-UHFFFAOYSA-N
MW495.50 g/mol
LogP2.01
Rot. Bonds4

About 2-[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-oxazol-5-yl]benzonitrile

2-[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-oxazol-5-yl]benzonitrile (PubChem CID 137049627) has the molecular formula C25H21N9O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[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-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[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-oxazol-5-yl]benzonitrile
PubChem CID137049627
Molecular FormulaC25H21N9O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name2-[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-oxazol-5-yl]benzonitrile
SMILESCc1c(C(=O)N2CCN(c3ncc(-c4ccccc4C#N)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H21N9O3/c1-16-19(14-28-34(16)24-29-22(35)20-7-4-8-33(20)30-24)23(36)31-9-11-32(12-10-31)25-27-15-21(37-25)18-6-3-2-5-17(18)13-26/h2-8,14-15H,9-12H2,1H3,(H,29,30,35)
InChIKeyWHGYMRWNOGZXOP-UHFFFAOYSA-N
XLogP2.01
TPSA141.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[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-oxazol-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-oxazol-5-yl]benzonitrile?
The IUPAC name of 2-[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-oxazol-5-yl]benzonitrile (CID 137049627) is 2-[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-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 2-[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-oxazol-5-yl]benzonitrile?
The canonical SMILES for 2-[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-oxazol-5-yl]benzonitrile is Cc1c(C(=O)N2CCN(c3ncc(-c4ccccc4C#N)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[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-oxazol-5-yl]benzonitrile?
The InChIKey is WHGYMRWNOGZXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O3/c1-16-19(14-28-34(16)24-29-22(35)20-7-4-8-33(20)30-24)23(36)31-9-11-32(12-10-31)25-27-15-21(37-25)18-6-3-2-5-17(18)13-26/h2-8,14-15H,9-12H2,1H3,(H,29,30,35).
What are the key properties of 2-[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-oxazol-5-yl]benzonitrile?
2-[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-oxazol-5-yl]benzonitrile has a molecular weight of 495.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 137049627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).