ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate

C11H16N6O2 — CID 79317861

IUPACethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccn(C(C)C)n1
InChIInChI=1S/C11H16N6O2/c1-4-19-11(18)10-12-14-15-17(10)7-9-5-6-16(13-9)8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyCYNVCYVJUGXSSZ-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.68
Rot. Bonds5

About ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate

ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate (PubChem CID 79317861) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
PubChem CID79317861
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Nameethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1Cc1ccn(C(C)C)n1
InChIInChI=1S/C11H16N6O2/c1-4-19-11(18)10-12-14-15-17(10)7-9-5-6-16(13-9)8(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyCYNVCYVJUGXSSZ-UHFFFAOYSA-N
XLogP0.68
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79318323
ethyl 4-amino-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 107344799
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
ethyl 1-[(5-bromofuran-2-yl)methyl]tetrazole-5-carboxylate
CID 79317853
ethyl 1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]tetrazole-5-carboxylate
CID 79309593
methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103105788
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-[(3,5-difluorophenyl)methyl]tetrazole-5-carboxylate
CID 105411051
3-ethoxy-3-oxo-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanoic acid
CID 103973541
methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 102643649

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate (CID 79317861) is ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1Cc1ccn(C(C)C)n1.
What is the InChIKey of ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate?
The InChIKey is CYNVCYVJUGXSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-4-19-11(18)10-12-14-15-17(10)7-9-5-6-16(13-9)8(2)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate has a molecular weight of 264.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79317861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).