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

C25H28N4O3 — CID 58064703

IUPACmethyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate
SMILESCCOc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)OC
InChIInChI=1S/C25H28N4O3/c1-4-32-23-13-18(9-11-20(23)25(30)31-3)21-14-22(17-7-5-6-8-17)29(28-21)24-12-10-19(15-26)16(2)27-24/h9-13,17,22H,4-8,14H2,1-3H3/t22-/m1/s1
InChIKeyJTNABFQGBNFENU-JOCHJYFZSA-N
MW432.52 g/mol
LogP4.62
Rot. Bonds6

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

methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate (PubChem CID 58064703) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate
PubChem CID58064703
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Namemethyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate
SMILESCCOc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)OC
InChIInChI=1S/C25H28N4O3/c1-4-32-23-13-18(9-11-20(23)25(30)31-3)21-14-22(17-7-5-6-8-17)29(28-21)24-12-10-19(15-26)16(2)27-24/h9-13,17,22H,4-8,14H2,1-3H3/t22-/m1/s1
InChIKeyJTNABFQGBNFENU-JOCHJYFZSA-N
XLogP4.62
TPSA87.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate?
The IUPAC name of methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate (CID 58064703) is methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate.
What is the SMILES notation for methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate?
The canonical SMILES for methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate is CCOc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)OC.
What is the InChIKey of methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate?
The InChIKey is JTNABFQGBNFENU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-4-32-23-13-18(9-11-20(23)25(30)31-3)21-14-22(17-7-5-6-8-17)29(28-21)24-12-10-19(15-26)16(2)27-24/h9-13,17,22H,4-8,14H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate?
methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate has a molecular weight of 432.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,4-dihydropyrazol-5-yl]-2-ethoxybenzoate is sourced from PubChem (CID 58064703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).