methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate

C12H17N5O2 — CID 103108014

IUPACmethyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
SMILESCCC(C)n1ccc(Cn2cc(C(=O)OC)nn2)n1
InChIInChI=1S/C12H17N5O2/c1-4-9(2)17-6-5-10(14-17)7-16-8-11(13-15-16)12(18)19-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyLOXJFXANSSVWOT-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.28
Rot. Bonds5

About methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate

methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate (PubChem CID 103108014) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
PubChem CID103108014
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Namemethyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
SMILESCCC(C)n1ccc(Cn2cc(C(=O)OC)nn2)n1
InChIInChI=1S/C12H17N5O2/c1-4-9(2)17-6-5-10(14-17)7-16-8-11(13-15-16)12(18)19-3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyLOXJFXANSSVWOT-UHFFFAOYSA-N
XLogP1.28
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 64799579
methyl 1-[(1-cyclohexylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103107476
2,2,2-trifluoro-1-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]ethanone
CID 64773563
methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
CID 64800871
methyl 1-(imidazo[1,2-a]pyridin-2-ylmethyl)triazole-4-carboxylate
CID 113231454
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylate
CID 103107997
methyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole-4-carboxylate
CID 113252460
methyl 1-[(3-ethylimidazol-4-yl)methyl]triazole-4-carboxylate
CID 103107801
methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103105788
1-[1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrazol-4-yl]propan-1-ol
CID 64778903
methyl 1-(1-methoxypropan-2-yl)triazole-4-carboxylate
CID 103108011

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate (CID 103108014) is methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate is CCC(C)n1ccc(Cn2cc(C(=O)OC)nn2)n1.
What is the InChIKey of methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The InChIKey is LOXJFXANSSVWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-4-9(2)17-6-5-10(14-17)7-16-8-11(13-15-16)12(18)19-3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-butan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103108014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).