2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide

C39H46N10O5 — CID 158884047

IUPAC2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide
SMILESCOc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)O
InChIInChI=1S/C24H28N8O2.C15H18N2O3/c1-14(2)23-27-29-30-32(23)22-9-7-8-21(25-22)26-24(33)18-13-17(16(5)12-20(18)34-6)19-10-11-31(28-19)15(3)4;1-9(2)17-6-5-13(16-17)11-8-12(15(18)19)14(20-4)7-10(11)3/h7-15H,1-6H3,(H,25,26,33);5-9H,1-4H3,(H,18,19)
InChIKeyJDJSMNUCYPJANQ-UHFFFAOYSA-N
MW734.86 g/mol
LogP7.34
Rot. Bonds11

About 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide

2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide (PubChem CID 158884047) has the molecular formula C39H46N10O5 and a molecular weight of 734.86 g/mol. Its IUPAC name is 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide
PubChem CID158884047
Molecular FormulaC39H46N10O5
Molecular Weight734.86 g/mol
Exact Mass734.37
IUPAC Name2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide
SMILESCOc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)O
InChIInChI=1S/C24H28N8O2.C15H18N2O3/c1-14(2)23-27-29-30-32(23)22-9-7-8-21(25-22)26-24(33)18-13-17(16(5)12-20(18)34-6)19-10-11-31(28-19)15(3)4;1-9(2)17-6-5-13(16-17)11-8-12(15(18)19)14(20-4)7-10(11)3/h7-15H,1-6H3,(H,25,26,33);5-9H,1-4H3,(H,18,19)
InChIKeyJDJSMNUCYPJANQ-UHFFFAOYSA-N
XLogP7.34
TPSA176.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

US11008304, Example 77
CID 146225353
US11008304, Example 75
CID 147659934
US11008304, Example 80
CID 148009625
US11008304, Example 76
CID 153263790
US11034671, Example 45
CID 138458444
2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559553
2-methoxy-3-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559599
4-amino-2-methoxy-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559624
2-methoxy-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559665
US11345699, Example 92
CID 146604130
US11345699, Example 97
CID 146604143
US11008304, Example 79
CID 146850768

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide?
The IUPAC name of 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide (CID 158884047) is 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide is COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide?
The InChIKey is JDJSMNUCYPJANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2.C15H18N2O3/c1-14(2)23-27-29-30-32(23)22-9-7-8-21(25-22)26-24(33)18-13-17(16(5)12-20(18)34-6)19-10-11-31(28-19)15(3)4;1-9(2)17-6-5-13(16-17)11-8-12(15(18)19)14(20-4)7-10(11)3/h7-15H,1-6H3,(H,25,26,33);5-9H,1-4H3,(H,18,19).
What are the key properties of 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide?
2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide has a molecular weight of 734.86 g/mol, XLogP of 7.34, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 158884047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).