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

C28H33ClN4O2 — CID 71681042

IUPACN-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3Cl)cc12
InChIInChI=1S/C28H33ClN4O2/c1-2-3-6-9-32-17-22(26(34)30-28-14-18-10-19(15-28)12-20(11-18)16-28)27(35)33-25(32)13-24(31-33)21-7-4-5-8-23(21)29/h4-5,7-8,13,17-20H,2-3,6,9-12,14-16H2,1H3,(H,30,34)
InChIKeyMSPPSJRSMHWSIB-UHFFFAOYSA-N
MW493.05 g/mol
LogP5.71
Rot. Bonds7

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

N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 71681042) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID71681042
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC NameN-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3Cl)cc12
InChIInChI=1S/C28H33ClN4O2/c1-2-3-6-9-32-17-22(26(34)30-28-14-18-10-19(15-28)12-20(11-18)16-28)27(35)33-25(32)13-24(31-33)21-7-4-5-8-23(21)29/h4-5,7-8,13,17-20H,2-3,6,9-12,14-16H2,1H3,(H,30,34)
InChIKeyMSPPSJRSMHWSIB-UHFFFAOYSA-N
XLogP5.71
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.71
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-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 71681042) is N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3Cl)cc12.
What is the InChIKey of N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MSPPSJRSMHWSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c1-2-3-6-9-32-17-22(26(34)30-28-14-18-10-19(15-28)12-20(11-18)16-28)27(35)33-25(32)13-24(31-33)21-7-4-5-8-23(21)29/h4-5,7-8,13,17-20H,2-3,6,9-12,14-16H2,1H3,(H,30,34).
What are the key properties of N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(2-chlorophenyl)-7-oxo-4-pentylpyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71681042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).