ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H24N4O5 — CID 75394668

IUPACethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(=O)NCCCCCCC(=O)OC)ccnc12
InChIInChI=1S/C18H24N4O5/c1-3-27-18(25)13-12-21-22-14(9-11-19-16(13)22)17(24)20-10-7-5-4-6-8-15(23)26-2/h9,11-12H,3-8,10H2,1-2H3,(H,20,24)
InChIKeyPNKMLHNALOSHDD-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.76
Rot. Bonds10

About ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 75394668) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID75394668
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nameethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(C(=O)NCCCCCCC(=O)OC)ccnc12
InChIInChI=1S/C18H24N4O5/c1-3-27-18(25)13-12-21-22-14(9-11-19-16(13)22)17(24)20-10-7-5-4-6-8-15(23)26-2/h9,11-12H,3-8,10H2,1-2H3,(H,20,24)
InChIKeyPNKMLHNALOSHDD-UHFFFAOYSA-N
XLogP1.76
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[[(4-chlorophenyl)-thiophen-2-ylmethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 71908512
ethyl 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4777079
ethyl 7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 12766264
ethyl 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11230936
2-[[(3-carbamoylpyrazolo[1,5-a]pyrimidine-7-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 122126239
methyl 6-[(2-methylpyridine-3-carbonyl)amino]hexanoate
CID 78951048
methyl 6-[(4-chloropyridine-3-carbonyl)amino]hexanoate
CID 103871236
methyl 6-(pyrazolo[1,5-a]pyrazine-3-carbonylamino)hexanoate
CID 103121150
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
CID 113255495
ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen
CID 144754938

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 75394668) is ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(C(=O)NCCCCCCC(=O)OC)ccnc12.
What is the InChIKey of ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is PNKMLHNALOSHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-3-27-18(25)13-12-21-22-14(9-11-19-16(13)22)17(24)20-10-7-5-4-6-8-15(23)26-2/h9,11-12H,3-8,10H2,1-2H3,(H,20,24).
What are the key properties of ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 1.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(7-methoxy-7-oxoheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 75394668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).