ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C23H25N3O4 — CID 91358759

IUPACethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)C1C=NN2C(c3ccc(OC)cc3)CC(C(=O)c3ccccc3)NC12
InChIInChI=1S/C23H25N3O4/c1-3-30-23(28)18-14-24-26-20(15-9-11-17(29-2)12-10-15)13-19(25-22(18)26)21(27)16-7-5-4-6-8-16/h4-12,14,18-20,22,25H,3,13H2,1-2H3
InChIKeyQIZJJEKJVKFUHJ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.79
Rot. Bonds6

About ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 91358759) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID91358759
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)C1C=NN2C(c3ccc(OC)cc3)CC(C(=O)c3ccccc3)NC12
InChIInChI=1S/C23H25N3O4/c1-3-30-23(28)18-14-24-26-20(15-9-11-17(29-2)12-10-15)13-19(25-22(18)26)21(27)16-7-5-4-6-8-16/h4-12,14,18-20,22,25H,3,13H2,1-2H3
InChIKeyQIZJJEKJVKFUHJ-UHFFFAOYSA-N
XLogP2.79
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
ethyl (4R,5R)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349454
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
ethyl (2R,3S)-1-benzamido-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581401
ethyl (2R,3S)-1-(4-methoxyphenyl)-3-(4-phenylbenzoyl)aziridine-2-carboxylate
CID 101477415
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
1-[3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 175842138
ethyl 4-(4-methoxyphenyl)-3,4-dihydro-2H-pyrazino[1,2-a]pyrimidine-2-carboxylate
CID 10267713
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
(4-methoxyphenyl)-(2-phenyl-1,3-thiazolidin-4-yl)methanone
CID 69035805
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 91358759) is ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)C1C=NN2C(c3ccc(OC)cc3)CC(C(=O)c3ccccc3)NC12.
What is the InChIKey of ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QIZJJEKJVKFUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-30-23(28)18-14-24-26-20(15-9-11-17(29-2)12-10-15)13-19(25-22(18)26)21(27)16-7-5-4-6-8-16/h4-12,14,18-20,22,25H,3,13H2,1-2H3.
What are the key properties of ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzoyl-7-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 91358759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).