N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide

C15H22N6O2 — CID 45210158

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(C)n(CCNC(=O)c2cn(CC3CCCO3)nn2)n1
InChIInChI=1S/C15H22N6O2/c1-11-8-12(2)21(18-11)6-5-16-15(22)14-10-20(19-17-14)9-13-4-3-7-23-13/h8,10,13H,3-7,9H2,1-2H3,(H,16,22)
InChIKeyHPNSHYGEKADHLI-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.70
Rot. Bonds6

About N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide (PubChem CID 45210158) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
PubChem CID45210158
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide
SMILESCc1cc(C)n(CCNC(=O)c2cn(CC3CCCO3)nn2)n1
InChIInChI=1S/C15H22N6O2/c1-11-8-12(2)21(18-11)6-5-16-15(22)14-10-20(19-17-14)9-13-4-3-7-23-13/h8,10,13H,3-7,9H2,1-2H3,(H,16,22)
InChIKeyHPNSHYGEKADHLI-UHFFFAOYSA-N
XLogP0.70
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide (CID 45210158) is N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide is Cc1cc(C)n(CCNC(=O)c2cn(CC3CCCO3)nn2)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is HPNSHYGEKADHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-11-8-12(2)21(18-11)6-5-16-15(22)14-10-20(19-17-14)9-13-4-3-7-23-13/h8,10,13H,3-7,9H2,1-2H3,(H,16,22).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide?
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(oxolan-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 45210158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).