2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

C13H13ClN8O — CID 119066893

IUPAC2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
SMILESCC(C(=O)NCc1nc(-c2cnccn2)n[nH]1)n1cc(Cl)cn1
InChIInChI=1S/C13H13ClN8O/c1-8(22-7-9(14)4-18-22)13(23)17-6-11-19-12(21-20-11)10-5-15-2-3-16-10/h2-5,7-8H,6H2,1H3,(H,17,23)(H,19,20,21)
InChIKeyRMCBNSINUJHSKO-UHFFFAOYSA-N
MW332.76 g/mol
LogP0.99
Rot. Bonds5

About 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide (PubChem CID 119066893) has the molecular formula C13H13ClN8O and a molecular weight of 332.76 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
PubChem CID119066893
Molecular FormulaC13H13ClN8O
Molecular Weight332.76 g/mol
Exact Mass332.09
IUPAC Name2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
SMILESCC(C(=O)NCc1nc(-c2cnccn2)n[nH]1)n1cc(Cl)cn1
InChIInChI=1S/C13H13ClN8O/c1-8(22-7-9(14)4-18-22)13(23)17-6-11-19-12(21-20-11)10-5-15-2-3-16-10/h2-5,7-8H,6H2,1H3,(H,17,23)(H,19,20,21)
InChIKeyRMCBNSINUJHSKO-UHFFFAOYSA-N
XLogP0.99
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide (CID 119066893) is 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide is CC(C(=O)NCc1nc(-c2cnccn2)n[nH]1)n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The InChIKey is RMCBNSINUJHSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN8O/c1-8(22-7-9(14)4-18-22)13(23)17-6-11-19-12(21-20-11)10-5-15-2-3-16-10/h2-5,7-8H,6H2,1H3,(H,17,23)(H,19,20,21).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide has a molecular weight of 332.76 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide is sourced from PubChem (CID 119066893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).