1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone

C8H9N5O — CID 164649841

IUPAC1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2ncn[nH]2)c1
InChIInChI=1S/C8H9N5O/c1-6(14)7-2-11-13(3-7)4-8-9-5-10-12-8/h2-3,5H,4H2,1H3,(H,9,10,12)
InChIKeyVDDDJWGUDXSMSF-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.25
Rot. Bonds3

About 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone

1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone (PubChem CID 164649841) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone
PubChem CID164649841
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2ncn[nH]2)c1
InChIInChI=1S/C8H9N5O/c1-6(14)7-2-11-13(3-7)4-8-9-5-10-12-8/h2-3,5H,4H2,1H3,(H,9,10,12)
InChIKeyVDDDJWGUDXSMSF-UHFFFAOYSA-N
XLogP0.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 83811631
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethanone
CID 62728179
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
CID 174281602
1-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]ethanone
CID 84659607
1-[1-[(5-bromofuran-2-yl)methyl]pyrazol-4-yl]ethanone
CID 130638091
3-(4-acetylpyrazol-1-yl)propanenitrile
CID 122240670
1-[1-(cyclopentylmethyl)pyrazol-4-yl]ethanone
CID 62727814
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857
3-[1-[(4-aminophenyl)methyl]pyrazol-4-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138375
1-[1-[[(3S)-oxolan-3-yl]methyl]pyrazol-4-yl]ethanone
CID 129368054

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone (CID 164649841) is 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone is CC(=O)c1cnn(Cc2ncn[nH]2)c1.
What is the InChIKey of 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone?
The InChIKey is VDDDJWGUDXSMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c1-6(14)7-2-11-13(3-7)4-8-9-5-10-12-8/h2-3,5H,4H2,1H3,(H,9,10,12).
What are the key properties of 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone?
1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone has a molecular weight of 191.19 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-1,2,4-triazol-5-ylmethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 164649841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).