2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid

C22H28N4O4 — CID 46890275

IUPAC2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)=C(NC(=O)C(C)Cc2ccn(-c3ccc(O)cn3)n2)C1
InChIInChI=1S/C22H28N4O4/c1-3-4-15-5-7-18(22(29)30)19(12-15)24-21(28)14(2)11-16-9-10-26(25-16)20-8-6-17(27)13-23-20/h6,8-10,13-15,27H,3-5,7,11-12H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyJLEWBQQCRJAVQO-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.21
Rot. Bonds8

About 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid

2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid (PubChem CID 46890275) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid
PubChem CID46890275
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)=C(NC(=O)C(C)Cc2ccn(-c3ccc(O)cn3)n2)C1
InChIInChI=1S/C22H28N4O4/c1-3-4-15-5-7-18(22(29)30)19(12-15)24-21(28)14(2)11-16-9-10-26(25-16)20-8-6-17(27)13-23-20/h6,8-10,13-15,27H,3-5,7,11-12H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyJLEWBQQCRJAVQO-UHFFFAOYSA-N
XLogP3.21
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid (CID 46890275) is 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid is CCCC1CCC(C(=O)O)=C(NC(=O)C(C)Cc2ccn(-c3ccc(O)cn3)n2)C1.
What is the InChIKey of 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid?
The InChIKey is JLEWBQQCRJAVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-4-15-5-7-18(22(29)30)19(12-15)24-21(28)14(2)11-16-9-10-26(25-16)20-8-6-17(27)13-23-20/h6,8-10,13-15,27H,3-5,7,11-12H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid?
2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(5-hydroxy-2-pyridinyl)pyrazol-3-yl]-2-methylpropanoyl]amino]-4-propylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 46890275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).