ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate

C23H20N4O3 — CID 142822830

IUPACethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccn3ncc(-c4cccc(C)c4)c3n2)c1
InChIInChI=1S/C23H20N4O3/c1-3-30-23(29)17-8-5-9-18(13-17)25-22(28)20-10-11-27-21(26-20)19(14-24-27)16-7-4-6-15(2)12-16/h4-14H,3H2,1-2H3,(H,25,28)
InChIKeySCOVGLATWHIGEM-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.13
Rot. Bonds5

About ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate

ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate (PubChem CID 142822830) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate
PubChem CID142822830
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Nameethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccn3ncc(-c4cccc(C)c4)c3n2)c1
InChIInChI=1S/C23H20N4O3/c1-3-30-23(29)17-8-5-9-18(13-17)25-22(28)20-10-11-27-21(26-20)19(14-24-27)16-7-4-6-15(2)12-16/h4-14H,3H2,1-2H3,(H,25,28)
InChIKeySCOVGLATWHIGEM-UHFFFAOYSA-N
XLogP4.13
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 115497035
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CID 92660255
ethyl 3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 53051791
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoate;hydrochloride
CID 120618634
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
ethyl 3-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58628329
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-(furan-3-carbonylamino)benzoate
CID 34142354
ethyl 3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
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3-(3,5-dichlorophenyl)-N-(3-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate (CID 142822830) is ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccn3ncc(-c4cccc(C)c4)c3n2)c1.
What is the InChIKey of ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate?
The InChIKey is SCOVGLATWHIGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-3-30-23(29)17-8-5-9-18(13-17)25-22(28)20-10-11-27-21(26-20)19(14-24-27)16-7-4-6-15(2)12-16/h4-14H,3H2,1-2H3,(H,25,28).
What are the key properties of ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate?
ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate has a molecular weight of 400.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 142822830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).