3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C16H18N6O3 — CID 138020715

IUPAC3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESCOc1ccc(-c2nnn(Cc3n[nH]c4c3COCC4)n2)cc1OC
InChIInChI=1S/C16H18N6O3/c1-23-14-4-3-10(7-15(14)24-2)16-19-21-22(20-16)8-13-11-9-25-6-5-12(11)17-18-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyKCWSPFCEKDGJHG-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.20
Rot. Bonds5

About 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 138020715) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID138020715
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESCOc1ccc(-c2nnn(Cc3n[nH]c4c3COCC4)n2)cc1OC
InChIInChI=1S/C16H18N6O3/c1-23-14-4-3-10(7-15(14)24-2)16-19-21-22(20-16)8-13-11-9-25-6-5-12(11)17-18-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18)
InChIKeyKCWSPFCEKDGJHG-UHFFFAOYSA-N
XLogP1.20
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 138020715) is 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is COc1ccc(-c2nnn(Cc3n[nH]c4c3COCC4)n2)cc1OC.
What is the InChIKey of 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is KCWSPFCEKDGJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-23-14-4-3-10(7-15(14)24-2)16-19-21-22(20-16)8-13-11-9-25-6-5-12(11)17-18-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 342.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 138020715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).