(4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate

C18H14N6O2 — CID 27028135

IUPAC(4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H14N6O2/c25-18(15-4-8-17(9-5-15)24-13-19-21-22-24)26-12-14-2-6-16(7-3-14)23-11-1-10-20-23/h1-11,13H,12H2
InChIKeyRWAGNHPDRZTCPB-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.20
Rot. Bonds5

About (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate

(4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate (PubChem CID 27028135) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
PubChem CID27028135
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCc1ccc(-n2cccn2)cc1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C18H14N6O2/c25-18(15-4-8-17(9-5-15)24-13-19-21-22-24)26-12-14-2-6-16(7-3-14)23-11-1-10-20-23/h1-11,13H,12H2
InChIKeyRWAGNHPDRZTCPB-UHFFFAOYSA-N
XLogP2.20
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate (CID 27028135) is (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate is O=C(OCc1ccc(-n2cccn2)cc1)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is RWAGNHPDRZTCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c25-18(15-4-8-17(9-5-15)24-13-19-21-22-24)26-12-14-2-6-16(7-3-14)23-11-1-10-20-23/h1-11,13H,12H2.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate?
(4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 346.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 27028135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).