N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide

C18H22N6O — CID 47070429

IUPACN-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1)n1cncn1
InChIInChI=1S/C18H22N6O/c1-14(24-13-19-12-20-24)18(25)23(2)10-6-9-16-11-17(22-21-16)15-7-4-3-5-8-15/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,21,22)
InChIKeyPIRYPJDGOOWRMU-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.32
Rot. Bonds7

About N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide

N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 47070429) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID47070429
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1)n1cncn1
InChIInChI=1S/C18H22N6O/c1-14(24-13-19-12-20-24)18(25)23(2)10-6-9-16-11-17(22-21-16)15-7-4-3-5-8-15/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,21,22)
InChIKeyPIRYPJDGOOWRMU-UHFFFAOYSA-N
XLogP2.32
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 47070429) is N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1)n1cncn1.
What is the InChIKey of N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is PIRYPJDGOOWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-14(24-13-19-12-20-24)18(25)23(2)10-6-9-16-11-17(22-21-16)15-7-4-3-5-8-15/h3-5,7-8,11-14H,6,9-10H2,1-2H3,(H,21,22).
What are the key properties of N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 338.42 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 47070429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).