4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid

C23H24N4O3 — CID 58064713

IUPAC4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C1=NN(c2ccc(C#N)c(C)n2)[C@@H](C2CCCC2)C1
InChIInChI=1S/C23H24N4O3/c1-14-17(13-24)8-10-22(25-14)27-20(15-5-3-4-6-15)12-19(26-27)18-9-7-16(23(28)29)11-21(18)30-2/h7-11,15,20H,3-6,12H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyREJJSRAMACSGOY-HXUWFJFHSA-N
MW404.47 g/mol
LogP4.14
Rot. Bonds5

About 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid

4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid (PubChem CID 58064713) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid
PubChem CID58064713
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C1=NN(c2ccc(C#N)c(C)n2)[C@@H](C2CCCC2)C1
InChIInChI=1S/C23H24N4O3/c1-14-17(13-24)8-10-22(25-14)27-20(15-5-3-4-6-15)12-19(26-27)18-9-7-16(23(28)29)11-21(18)30-2/h7-11,15,20H,3-6,12H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyREJJSRAMACSGOY-HXUWFJFHSA-N
XLogP4.14
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid (CID 58064713) is 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1C1=NN(c2ccc(C#N)c(C)n2)[C@@H](C2CCCC2)C1.
What is the InChIKey of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid?
The InChIKey is REJJSRAMACSGOY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-14-17(13-24)8-10-22(25-14)27-20(15-5-3-4-6-15)12-19(26-27)18-9-7-16(23(28)29)11-21(18)30-2/h7-11,15,20H,3-6,12H2,1-2H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid?
4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid has a molecular weight of 404.47 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 58064713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).