2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

C25H31ClN4O2 — CID 71681194

IUPAC2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C25H31ClN4O2/c1-2-3-8-15-29-17-21(24(31)27-20-9-6-4-5-7-10-20)25(32)30-23(29)16-22(28-30)18-11-13-19(26)14-12-18/h11-14,16-17,20H,2-10,15H2,1H3,(H,27,31)
InChIKeyLZADLJBNKIHWSG-UHFFFAOYSA-N
MW455.00 g/mol
LogP5.46
Rot. Bonds7

About 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide

2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71681194) has the molecular formula C25H31ClN4O2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71681194
Molecular FormulaC25H31ClN4O2
Molecular Weight455.00 g/mol
Exact Mass454.21
IUPAC Name2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C25H31ClN4O2/c1-2-3-8-15-29-17-21(24(31)27-20-9-6-4-5-7-10-20)25(32)30-23(29)16-22(28-30)18-11-13-19(26)14-12-18/h11-14,16-17,20H,2-10,15H2,1H3,(H,27,31)
InChIKeyLZADLJBNKIHWSG-UHFFFAOYSA-N
XLogP5.46
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.46
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 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71681194) is 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LZADLJBNKIHWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O2/c1-2-3-8-15-29-17-21(24(31)27-20-9-6-4-5-7-10-20)25(32)30-23(29)16-22(28-30)18-11-13-19(26)14-12-18/h11-14,16-17,20H,2-10,15H2,1H3,(H,27,31).
What are the key properties of 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 455.00 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-cycloheptyl-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71681194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).