2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one

C15H23N5O — CID 127878542

IUPAC2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(Cc2ccn(C3CCCC3)n2)c1=O
InChIInChI=1S/C15H23N5O/c1-15(2,3)20-14(21)18(11-16-20)10-12-8-9-19(17-12)13-6-4-5-7-13/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeyHWPRHIRKXFNTLX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.16
Rot. Bonds3

About 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one

2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one (PubChem CID 127878542) has the molecular formula C15H23N5O and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one
PubChem CID127878542
Molecular FormulaC15H23N5O
Molecular Weight289.38 g/mol
Exact Mass289.19
IUPAC Name2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(Cc2ccn(C3CCCC3)n2)c1=O
InChIInChI=1S/C15H23N5O/c1-15(2,3)20-14(21)18(11-16-20)10-12-8-9-19(17-12)13-6-4-5-7-13/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeyHWPRHIRKXFNTLX-UHFFFAOYSA-N
XLogP2.16
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-(4-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 50979020
4-ethyl-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one dihydrochloride
CID 56705252
3-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-4-yl]-1H-imidazol-2-one
CID 134791976
4-(cyclohexylmethyl)-5-(1-methyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50957143
4-ethyl-5-(1-ethyl-1H-pyrazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50966981
2-[(1-Cyclopentylpyrazol-3-yl)methyl]-1,1,3,3-tetramethylguanidine
CID 112352796
1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-dimethyl-3-propan-2-ylurea
CID 100744421
3-[[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137204421
3-(2-amino-2-methylpropyl)-1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methylurea
CID 137998652
2-[[1-(2-Fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one
CID 167772844
4-cyclopentyl-5-(1-ethyl-1H-pyrazol-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50974327
3-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-methyl-1-(1-propylpiperidin-4-yl)urea
CID 137997651

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one (CID 127878542) is 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one is CC(C)(C)n1ncn(Cc2ccn(C3CCCC3)n2)c1=O.
What is the InChIKey of 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one?
The InChIKey is HWPRHIRKXFNTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O/c1-15(2,3)20-14(21)18(11-16-20)10-12-8-9-19(17-12)13-6-4-5-7-13/h8-9,11,13H,4-7,10H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one?
2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one has a molecular weight of 289.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 127878542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).