2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

C12H18N6O — CID 64518978

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESCc1n[nH]c(C)c1CC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H18N6O/c1-8-10(9(2)17-16-8)6-12(19)13-5-3-4-11-14-7-15-18-11/h7H,3-6H2,1-2H3,(H,13,19)(H,16,17)(H,14,15,18)
InChIKeyPXFPGAYVNKIHLN-UHFFFAOYSA-N
MW262.32 g/mol
LogP0.44
Rot. Bonds6

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (PubChem CID 64518978) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
PubChem CID64518978
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
SMILESCc1n[nH]c(C)c1CC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C12H18N6O/c1-8-10(9(2)17-16-8)6-12(19)13-5-3-4-11-14-7-15-18-11/h7H,3-6H2,1-2H3,(H,13,19)(H,16,17)(H,14,15,18)
InChIKeyPXFPGAYVNKIHLN-UHFFFAOYSA-N
XLogP0.44
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide (CID 64518978) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is Cc1n[nH]c(C)c1CC(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
The InChIKey is PXFPGAYVNKIHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-8-10(9(2)17-16-8)6-12(19)13-5-3-4-11-14-7-15-18-11/h7H,3-6H2,1-2H3,(H,13,19)(H,16,17)(H,14,15,18).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide has a molecular weight of 262.32 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide is sourced from PubChem (CID 64518978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).