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-oxazol-5-yl]benzonitrile

C25H21N9O3 — CID 137049809

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-oxazol-5-yl]benzonitrile
SMILESCc1c(C(=O)N2CCN(c3ncc(-c4cccc(C#N)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H21N9O3/c1-16-19(14-28-34(16)24-29-22(35)20-6-3-7-33(20)30-24)23(36)31-8-10-32(11-9-31)25-27-15-21(37-25)18-5-2-4-17(12-18)13-26/h2-7,12,14-15H,8-11H2,1H3,(H,29,30,35)
InChIKeyCHWKQRLVKKYLST-UHFFFAOYSA-N
MW495.50 g/mol
LogP2.01
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-oxazol-5-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-oxazol-5-yl]benzonitrile (PubChem CID 137049809) has the molecular formula C25H21N9O3 and a molecular weight of 495.50 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-oxazol-5-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-oxazol-5-yl]benzonitrile
PubChem CID137049809
Molecular FormulaC25H21N9O3
Molecular Weight495.50 g/mol
Exact Mass495.18
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-oxazol-5-yl]benzonitrile
SMILESCc1c(C(=O)N2CCN(c3ncc(-c4cccc(C#N)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C25H21N9O3/c1-16-19(14-28-34(16)24-29-22(35)20-6-3-7-33(20)30-24)23(36)31-8-10-32(11-9-31)25-27-15-21(37-25)18-5-2-4-17(12-18)13-26/h2-7,12,14-15H,8-11H2,1H3,(H,29,30,35)
InChIKeyCHWKQRLVKKYLST-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 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-oxazol-5-yl]benzonitrile with MolForge

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Related Compounds

CID 137049736
CID 137049736
CID 146592269
CID 146592269
CID 137049263
CID 137049263
CID 137049519
CID 137049519
CID 137049569
CID 137049569
CID 137049571
CID 137049571
CID 137049592
CID 137049592
CID 137049595
CID 137049595
CID 137049600
CID 137049600
CID 137049622
CID 137049622
CID 137049627
CID 137049627
CID 137049668
CID 137049668

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-oxazol-5-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-oxazol-5-yl]benzonitrile (CID 137049809) 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-oxazol-5-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-oxazol-5-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-oxazol-5-yl]benzonitrile is Cc1c(C(=O)N2CCN(c3ncc(-c4cccc(C#N)c4)o3)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-oxazol-5-yl]benzonitrile?
The InChIKey is CHWKQRLVKKYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O3/c1-16-19(14-28-34(16)24-29-22(35)20-6-3-7-33(20)30-24)23(36)31-8-10-32(11-9-31)25-27-15-21(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-oxazol-5-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-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 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-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 137049809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).