3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide

C8H9BrN6O — CID 23775684

IUPAC3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCn1cc(Br)cn1)Nc1ncn[nH]1
InChIInChI=1S/C8H9BrN6O/c9-6-3-12-15(4-6)2-1-7(16)13-8-10-5-11-14-8/h3-5H,1-2H2,(H2,10,11,13,14,16)
InChIKeyCJJYPWIGWGMMQN-UHFFFAOYSA-N
MW285.11 g/mol
LogP0.79
Rot. Bonds4

About 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide

3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 23775684) has the molecular formula C8H9BrN6O and a molecular weight of 285.11 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID23775684
Molecular FormulaC8H9BrN6O
Molecular Weight285.11 g/mol
Exact Mass284.00
IUPAC Name3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESO=C(CCn1cc(Br)cn1)Nc1ncn[nH]1
InChIInChI=1S/C8H9BrN6O/c9-6-3-12-15(4-6)2-1-7(16)13-8-10-5-11-14-8/h3-5H,1-2H2,(H2,10,11,13,14,16)
InChIKeyCJJYPWIGWGMMQN-UHFFFAOYSA-N
XLogP0.79
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 23775684) is 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide is O=C(CCn1cc(Br)cn1)Nc1ncn[nH]1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is CJJYPWIGWGMMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6O/c9-6-3-12-15(4-6)2-1-7(16)13-8-10-5-11-14-8/h3-5H,1-2H2,(H2,10,11,13,14,16).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide?
3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 285.11 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 23775684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).