(4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

C13H14BrN5O — CID 64576589

IUPAC(4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESO=C(c1cc(Br)cn1C1CC1)N1CCn2cnnc2C1
InChIInChI=1S/C13H14BrN5O/c14-9-5-11(19(6-9)10-1-2-10)13(20)17-3-4-18-8-15-16-12(18)7-17/h5-6,8,10H,1-4,7H2
InChIKeyPANGENKKEJSYKG-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.83
Rot. Bonds2

About (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone

(4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (PubChem CID 64576589) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
PubChem CID64576589
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name(4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
SMILESO=C(c1cc(Br)cn1C1CC1)N1CCn2cnnc2C1
InChIInChI=1S/C13H14BrN5O/c14-9-5-11(19(6-9)10-1-2-10)13(20)17-3-4-18-8-15-16-12(18)7-17/h5-6,8,10H,1-4,7H2
InChIKeyPANGENKKEJSYKG-UHFFFAOYSA-N
XLogP1.83
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The IUPAC name of (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone (CID 64576589) is (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone.
What is the SMILES notation for (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The canonical SMILES for (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is O=C(c1cc(Br)cn1C1CC1)N1CCn2cnnc2C1.
What is the InChIKey of (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
The InChIKey is PANGENKKEJSYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c14-9-5-11(19(6-9)10-1-2-10)13(20)17-3-4-18-8-15-16-12(18)7-17/h5-6,8,10H,1-4,7H2.
What are the key properties of (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone?
(4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone has a molecular weight of 336.19 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-cyclopropylpyrrol-2-yl)-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 64576589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).