3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate

C41H40N6O4 — CID 68734849

IUPAC3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-c2ccnn2CC2CC2)c1.Cc1ccc(-c2cc(C(=O)O)cc(-c3ccnn3CC3CC3)c2)nc1
InChIInChI=1S/C21H21N3O2.C20H19N3O2/c1-14-3-6-19(22-12-14)16-9-17(11-18(10-16)21(25)26-2)20-7-8-23-24(20)13-15-4-5-15;1-13-2-5-18(21-11-13)15-8-16(10-17(9-15)20(24)25)19-6-7-22-23(19)12-14-3-4-14/h3,6-12,15H,4-5,13H2,1-2H3;2,5-11,14H,3-4,12H2,1H3,(H,24,25)
InChIKeyVMJPGWDUEOLTLE-UHFFFAOYSA-N
MW680.81 g/mol
LogP8.15
Rot. Bonds10

About 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate

3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 68734849) has the molecular formula C41H40N6O4 and a molecular weight of 680.81 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate
PubChem CID68734849
Molecular FormulaC41H40N6O4
Molecular Weight680.81 g/mol
Exact Mass680.31
IUPAC Name3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C)cn2)cc(-c2ccnn2CC2CC2)c1.Cc1ccc(-c2cc(C(=O)O)cc(-c3ccnn3CC3CC3)c2)nc1
InChIInChI=1S/C21H21N3O2.C20H19N3O2/c1-14-3-6-19(22-12-14)16-9-17(11-18(10-16)21(25)26-2)20-7-8-23-24(20)13-15-4-5-15;1-13-2-5-18(21-11-13)15-8-16(10-17(9-15)20(24)25)19-6-7-22-23(19)12-14-3-4-14/h3,6-12,15H,4-5,13H2,1-2H3;2,5-11,14H,3-4,12H2,1H3,(H,24,25)
InChIKeyVMJPGWDUEOLTLE-UHFFFAOYSA-N
XLogP8.15
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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3-[1-[4-[4-(Pyridin-4-ylmethoxycarbonyl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
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US10696655, Example 28
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3-[3-Pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid;3-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
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Ethyl 2-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-(cyclopropylmethyl)-5-fluoroindol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
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Methyl 4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167618156
Sodium;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;hydroxide
CID 167687257
Sodium;methyl 4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;4-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid;hydroxide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate (CID 68734849) is 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate is COC(=O)c1cc(-c2ccc(C)cn2)cc(-c2ccnn2CC2CC2)c1.Cc1ccc(-c2cc(C(=O)O)cc(-c3ccnn3CC3CC3)c2)nc1.
What is the InChIKey of 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is VMJPGWDUEOLTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.C20H19N3O2/c1-14-3-6-19(22-12-14)16-9-17(11-18(10-16)21(25)26-2)20-7-8-23-24(20)13-15-4-5-15;1-13-2-5-18(21-11-13)15-8-16(10-17(9-15)20(24)25)19-6-7-22-23(19)12-14-3-4-14/h3,6-12,15H,4-5,13H2,1-2H3;2,5-11,14H,3-4,12H2,1H3,(H,24,25).
What are the key properties of 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate?
3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 680.81 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 68734849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).