4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid

C27H34ClN3O4 — CID 157158111

IUPAC4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC1CN(CC(=O)CC2CCC(C(=O)O)CC2)C(=O)c2cc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C27H34ClN3O4/c1-2-3-4-5-22-16-30(17-23(32)14-18-6-8-20(9-7-18)27(34)35)26(33)25-15-24(29-31(22)25)19-10-12-21(28)13-11-19/h10-13,15,18,20,22H,2-9,14,16-17H2,1H3,(H,34,35)
InChIKeyAMAZBTLEPWFHHX-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.63
Rot. Bonds10

About 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid

4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid (PubChem CID 157158111) has the molecular formula C27H34ClN3O4 and a molecular weight of 500.04 g/mol. Its IUPAC name is 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid
PubChem CID157158111
Molecular FormulaC27H34ClN3O4
Molecular Weight500.04 g/mol
Exact Mass499.22
IUPAC Name4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC1CN(CC(=O)CC2CCC(C(=O)O)CC2)C(=O)c2cc(-c3ccc(Cl)cc3)nn21
InChIInChI=1S/C27H34ClN3O4/c1-2-3-4-5-22-16-30(17-23(32)14-18-6-8-20(9-7-18)27(34)35)26(33)25-15-24(29-31(22)25)19-10-12-21(28)13-11-19/h10-13,15,18,20,22H,2-9,14,16-17H2,1H3,(H,34,35)
InChIKeyAMAZBTLEPWFHHX-UHFFFAOYSA-N
XLogP5.63
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid (CID 157158111) is 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid is CCCCCC1CN(CC(=O)CC2CCC(C(=O)O)CC2)C(=O)c2cc(-c3ccc(Cl)cc3)nn21.
What is the InChIKey of 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid?
The InChIKey is AMAZBTLEPWFHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4/c1-2-3-4-5-22-16-30(17-23(32)14-18-6-8-20(9-7-18)27(34)35)26(33)25-15-24(29-31(22)25)19-10-12-21(28)13-11-19/h10-13,15,18,20,22H,2-9,14,16-17H2,1H3,(H,34,35).
What are the key properties of 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid?
4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid has a molecular weight of 500.04 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]-2-oxopropyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157158111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).