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

C25H30Cl2N4O2 — CID 71681197

IUPACN-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C25H30Cl2N4O2/c1-2-3-8-13-30-16-20(24(32)28-18-9-6-4-5-7-10-18)25(33)31-23(30)15-22(29-31)19-12-11-17(26)14-21(19)27/h11-12,14-16,18H,2-10,13H2,1H3,(H,28,32)
InChIKeyMWPBOJNFACFIRJ-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.11
Rot. Bonds7

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

N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71681197) has the molecular formula C25H30Cl2N4O2 and a molecular weight of 489.45 g/mol. Its IUPAC name is N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71681197
Molecular FormulaC25H30Cl2N4O2
Molecular Weight489.45 g/mol
Exact Mass488.17
IUPAC NameN-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C25H30Cl2N4O2/c1-2-3-8-13-30-16-20(24(32)28-18-9-6-4-5-7-10-18)25(33)31-23(30)15-22(29-31)19-12-11-17(26)14-21(19)27/h11-12,14-16,18H,2-10,13H2,1H3,(H,28,32)
InChIKeyMWPBOJNFACFIRJ-UHFFFAOYSA-N
XLogP6.11
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.11
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 N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71681197) is N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12.
What is the InChIKey of N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MWPBOJNFACFIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2/c1-2-3-8-13-30-16-20(24(32)28-18-9-6-4-5-7-10-18)25(33)31-23(30)15-22(29-31)19-12-11-17(26)14-21(19)27/h11-12,14-16,18H,2-10,13H2,1H3,(H,28,32).
What are the key properties of N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 489.45 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(2,4-dichlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71681197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).