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

C35H38N10O5 — CID 158485461

IUPAC2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;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)O
InChIInChI=1S/C22H24N8O2.C13H14N2O3/c1-13(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/h6-13H,1-5H3,(H,24,25,31);4-7H,1-3H3,(H,16,17)
InChIKeyHIAUFYCLVJXIPQ-UHFFFAOYSA-N
MW678.75 g/mol
LogP5.25
Rot. Bonds9

About 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;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;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide (PubChem CID 158485461) has the molecular formula C35H38N10O5 and a molecular weight of 678.75 g/mol. Its IUPAC name is 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;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;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide
PubChem CID158485461
Molecular FormulaC35H38N10O5
Molecular Weight678.75 g/mol
Exact Mass678.30
IUPAC Name2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;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)O
InChIInChI=1S/C22H24N8O2.C13H14N2O3/c1-13(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/h6-13H,1-5H3,(H,24,25,31);4-7H,1-3H3,(H,16,17)
InChIKeyHIAUFYCLVJXIPQ-UHFFFAOYSA-N
XLogP5.25
TPSA176.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;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;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide (CID 158485461) is 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;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;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;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)O.
What is the InChIKey of 2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(5-propan-2-yltetrazol-1-yl)-2-pyridinyl]benzamide?
The InChIKey is HIAUFYCLVJXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2.C13H14N2O3/c1-13(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/h6-13H,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;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;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 678.75 g/mol, XLogP of 5.25, 9 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-methylpyrazol-4-yl)benzoic acid;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 158485461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).