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

C57H62N18O7 — CID 165007967

IUPAC2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide)
SMILESCOc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)O
InChIInChI=1S/2C22H24N8O2.C13H14N2O3/c2*1-13(2)21-26-27-28-30(21)20-8-6-7-19(24-20)25-22(31)17-10-16(14(3)9-18(17)32-5)15-11-23-29(4)12-15;1-8-4-12(18-3)11(13(16)17)5-10(8)9-6-14-15(2)7-9/h2*6-13H,1-5H3,(H,24,25,31);4-7H,1-3H3,(H,16,17)
InChIKeyJGIIPACRZMHLFR-UHFFFAOYSA-N
MW1111.24 g/mol
LogP8.40
Rot. Bonds15

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

2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide) (PubChem CID 165007967) has the molecular formula C57H62N18O7 and a molecular weight of 1111.24 g/mol. Its IUPAC name is 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide).

Molecular Properties

Compound Name2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide)
PubChem CID165007967
Molecular FormulaC57H62N18O7
Molecular Weight1111.24 g/mol
Exact Mass1110.50
IUPAC Name2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide)
SMILESCOc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)O
InChIInChI=1S/2C22H24N8O2.C13H14N2O3/c2*1-13(2)21-26-27-28-30(21)20-8-6-7-19(24-20)25-22(31)17-10-16(14(3)9-18(17)32-5)15-11-23-29(4)12-15;1-8-4-12(18-3)11(13(16)17)5-10(8)9-6-14-15(2)7-9/h2*6-13H,1-5H3,(H,24,25,31);4-7H,1-3H3,(H,16,17)
InChIKeyJGIIPACRZMHLFR-UHFFFAOYSA-N
XLogP8.40
TPSA289.63 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.24
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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Related Compounds

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5-bromo-2-methoxy-4-methylbenzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;(1-methylpyrazol-4-yl)boronic acid
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15-Iodo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(1-methylpyrazol-4-yl)boronic acid;15-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
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N-(4-tert-butylphenyl)-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1H-pyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-2-pyridinyl)-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(1-ethyl-5-methylpyrazol-3-yl)-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;3-methoxy-N-(5-phenyl-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
CID 158404925

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide)?
The IUPAC name of 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide) (CID 165007967) is 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide).
What is the SMILES notation for 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide)?
The canonical SMILES for 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide) is COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)Nc1cccc(-n2nnnc2C(C)C)n1.COc1cc(C)c(-c2cnn(C)c2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide)?
The InChIKey is JGIIPACRZMHLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24N8O2.C13H14N2O3/c2*1-13(2)21-26-27-28-30(21)20-8-6-7-19(24-20)25-22(31)17-10-16(14(3)9-18(17)32-5)15-11-23-29(4)12-15;1-8-4-12(18-3)11(13(16)17)5-10(8)9-6-14-15(2)7-9/h2*6-13H,1-5H3,(H,24,25,31);4-7H,1-3H3,(H,16,17).
What are the key properties of 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide)?
2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide) has a molecular weight of 1111.24 g/mol, XLogP of 8.40, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide) is sourced from PubChem (CID 165007967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).