ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate

C24H33N3O2 — CID 166154621

IUPACethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCCc1cc(C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)OCC)nn12
InChIInChI=1S/C24H33N3O2/c1-3-5-6-7-19-11-21(24-13-16-8-17(14-24)10-18(9-16)15-24)25-22-12-20(26-27(19)22)23(28)29-4-2/h11-12,16-18H,3-10,13-15H2,1-2H3
InChIKeyNFTISPYNAXEWBR-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.11
Rot. Bonds7

About ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 166154621) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID166154621
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Nameethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCCc1cc(C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)OCC)nn12
InChIInChI=1S/C24H33N3O2/c1-3-5-6-7-19-11-21(24-13-16-8-17(14-24)10-18(9-16)15-24)25-22-12-20(26-27(19)22)23(28)29-4-2/h11-12,16-18H,3-10,13-15H2,1-2H3
InChIKeyNFTISPYNAXEWBR-UHFFFAOYSA-N
XLogP5.11
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(difluoromethyl)-7-(3-hydroxypropyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 168655039
ethyl 5-cycloheptyl-7-ethylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205844
ethyl 7-chloro-5-propylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 114514655
ethyl 7-chloro-5-(spiro[3.3]heptan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 172500709
ethyl 7-prop-1-en-2-yl-5-spiro[2.5]octan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206219
ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
CID 21075142
ethyl 7-(chloromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200581
ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206190
ethyl 5-(cyclobutylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167205929
ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate
CID 170872139
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
ethyl 5-(2-cyclopentylethyl)-7-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206308

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 166154621) is ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate is CCCCCc1cc(C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)OCC)nn12.
What is the InChIKey of ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NFTISPYNAXEWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-3-5-6-7-19-11-21(24-13-16-8-17(14-24)10-18(9-16)15-24)25-22-12-20(26-27(19)22)23(28)29-4-2/h11-12,16-18H,3-10,13-15H2,1-2H3.
What are the key properties of ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 395.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-adamantyl)-7-pentylpyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 166154621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).