4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid

C20H28N4O3 — CID 67496897

IUPAC4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCc1cnn2c(N)c(C(C)=O)c(C3CCC(C(=O)O)CC3)nc12
InChIInChI=1S/C20H28N4O3/c1-3-4-5-6-15-11-22-24-18(21)16(12(2)25)17(23-19(15)24)13-7-9-14(10-8-13)20(26)27/h11,13-14H,3-10,21H2,1-2H3,(H,26,27)
InChIKeyPMUBHINHUKNQSI-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.61
Rot. Bonds7

About 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid

4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (PubChem CID 67496897) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
PubChem CID67496897
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
SMILESCCCCCc1cnn2c(N)c(C(C)=O)c(C3CCC(C(=O)O)CC3)nc12
InChIInChI=1S/C20H28N4O3/c1-3-4-5-6-15-11-22-24-18(21)16(12(2)25)17(23-19(15)24)13-7-9-14(10-8-13)20(26)27/h11,13-14H,3-10,21H2,1-2H3,(H,26,27)
InChIKeyPMUBHINHUKNQSI-UHFFFAOYSA-N
XLogP3.61
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid (CID 67496897) is 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is CCCCCc1cnn2c(N)c(C(C)=O)c(C3CCC(C(=O)O)CC3)nc12.
What is the InChIKey of 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
The InChIKey is PMUBHINHUKNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-3-4-5-6-15-11-22-24-18(21)16(12(2)25)17(23-19(15)24)13-7-9-14(10-8-13)20(26)27/h11,13-14H,3-10,21H2,1-2H3,(H,26,27).
What are the key properties of 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid?
4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetyl-7-amino-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67496897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).