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

C23H25N5O3 — CID 46938238

IUPAC6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid
SMILESCCOc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIInChI=1S/C23H25N5O3/c1-3-31-22-17(23(29)30)9-10-18(26-22)19-12-20(15-6-4-5-7-15)28(27-19)21-11-8-16(13-24)14(2)25-21/h8-11,15,20H,3-7,12H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyGIDJXPGYYSOWBV-HXUWFJFHSA-N
MW419.49 g/mol
LogP3.93
Rot. Bonds6

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

6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid (PubChem CID 46938238) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid
PubChem CID46938238
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid
SMILESCCOc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIInChI=1S/C23H25N5O3/c1-3-31-22-17(23(29)30)9-10-18(26-22)19-12-20(15-6-4-5-7-15)28(27-19)21-11-8-16(13-24)14(2)25-21/h8-11,15,20H,3-7,12H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyGIDJXPGYYSOWBV-HXUWFJFHSA-N
XLogP3.93
TPSA111.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid?
The IUPAC name of 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid (CID 46938238) is 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid is CCOc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O.
What is the InChIKey of 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid?
The InChIKey is GIDJXPGYYSOWBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-3-31-22-17(23(29)30)9-10-18(26-22)19-12-20(15-6-4-5-7-15)28(27-19)21-11-8-16(13-24)14(2)25-21/h8-11,15,20H,3-7,12H2,1-2H3,(H,29,30)/t20-/m1/s1.
What are the key properties of 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid?
6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid has a molecular weight of 419.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxypyridine-3-carboxylic acid is sourced from PubChem (CID 46938238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).