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

C26H34N4O2 — CID 71680880

IUPACN-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3C)cc12
InChIInChI=1S/C26H34N4O2/c1-3-4-11-16-29-18-22(25(31)27-20-13-7-5-6-8-14-20)26(32)30-24(29)17-23(28-30)21-15-10-9-12-19(21)2/h9-10,12,15,17-18,20H,3-8,11,13-14,16H2,1-2H3,(H,27,31)
InChIKeyRGMVASKKVQANJG-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.11
Rot. Bonds7

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

N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71680880) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71680880
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC NameN-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3C)cc12
InChIInChI=1S/C26H34N4O2/c1-3-4-11-16-29-18-22(25(31)27-20-13-7-5-6-8-14-20)26(32)30-24(29)17-23(28-30)21-15-10-9-12-19(21)2/h9-10,12,15,17-18,20H,3-8,11,13-14,16H2,1-2H3,(H,27,31)
InChIKeyRGMVASKKVQANJG-UHFFFAOYSA-N
XLogP5.11
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.11
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-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71680880) is N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3C)cc12.
What is the InChIKey of N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RGMVASKKVQANJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-3-4-11-16-29-18-22(25(31)27-20-13-7-5-6-8-14-20)26(32)30-24(29)17-23(28-30)21-15-10-9-12-19(21)2/h9-10,12,15,17-18,20H,3-8,11,13-14,16H2,1-2H3,(H,27,31).
What are the key properties of N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-cycloheptyl-2-(2-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 5.11, 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-methylphenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71680880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).