3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate

C33H30Cl2N10O4 — CID 68760342

IUPAC3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
SMILESCC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1.COC(=O)c1cc(-c2ccc(Cl)cn2)cc(-n2nnnc2C(C)C)c1
InChIInChI=1S/C17H16ClN5O2.C16H14ClN5O2/c1-10(2)16-20-21-22-23(16)14-7-11(6-12(8-14)17(24)25-3)15-5-4-13(18)9-19-15;1-9(2)15-19-20-21-22(15)13-6-10(5-11(7-13)16(23)24)14-4-3-12(17)8-18-14/h4-10H,1-3H3;3-9H,1-2H3,(H,23,24)
InChIKeyARJVAAJLIHYTKX-UHFFFAOYSA-N
MW701.58 g/mol
LogP6.49
Rot. Bonds8

About 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate

3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate (PubChem CID 68760342) has the molecular formula C33H30Cl2N10O4 and a molecular weight of 701.58 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
PubChem CID68760342
Molecular FormulaC33H30Cl2N10O4
Molecular Weight701.58 g/mol
Exact Mass700.18
IUPAC Name3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
SMILESCC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1.COC(=O)c1cc(-c2ccc(Cl)cn2)cc(-n2nnnc2C(C)C)c1
InChIInChI=1S/C17H16ClN5O2.C16H14ClN5O2/c1-10(2)16-20-21-22-23(16)14-7-11(6-12(8-14)17(24)25-3)15-5-4-13(18)9-19-15;1-9(2)15-19-20-21-22(15)13-6-10(5-11(7-13)16(23)24)14-4-3-12(17)8-18-14/h4-10H,1-3H3;3-9H,1-2H3,(H,23,24)
InChIKeyARJVAAJLIHYTKX-UHFFFAOYSA-N
XLogP6.49
TPSA176.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate (CID 68760342) is 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate is CC(C)c1nnnn1-c1cc(C(=O)O)cc(-c2ccc(Cl)cn2)c1.COC(=O)c1cc(-c2ccc(Cl)cn2)cc(-n2nnnc2C(C)C)c1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The InChIKey is ARJVAAJLIHYTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2.C16H14ClN5O2/c1-10(2)16-20-21-22-23(16)14-7-11(6-12(8-14)17(24)25-3)15-5-4-13(18)9-19-15;1-9(2)15-19-20-21-22(15)13-6-10(5-11(7-13)16(23)24)14-4-3-12(17)8-18-14/h4-10H,1-3H3;3-9H,1-2H3,(H,23,24).
What are the key properties of 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate has a molecular weight of 701.58 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate is sourced from PubChem (CID 68760342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).