methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate

C21H21N3O2 — CID 848145

IUPACmethyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(C)cc(C)cc3-c3cc(C)nn32)cc1
InChIInChI=1S/C21H21N3O2/c1-12-9-13(2)19-17(10-12)18-11-14(3)23-24(18)20(22-19)15-5-7-16(8-6-15)21(25)26-4/h5-11,20,22H,1-4H3/t20-/m1/s1
InChIKeyIOZWRQMAQAOQRO-HXUWFJFHSA-N
MW347.42 g/mol
LogP4.23
Rot. Bonds2

About methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate

methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate (PubChem CID 848145) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate
PubChem CID848145
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Namemethyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3c(C)cc(C)cc3-c3cc(C)nn32)cc1
InChIInChI=1S/C21H21N3O2/c1-12-9-13(2)19-17(10-12)18-11-14(3)23-24(18)20(22-19)15-5-7-16(8-6-15)21(25)26-4/h5-11,20,22H,1-4H3/t20-/m1/s1
InChIKeyIOZWRQMAQAOQRO-HXUWFJFHSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate with MolForge

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Related Compounds

3-methoxy-4-[(5S)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol
CID 848146
2-methoxy-6-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol
CID 1095727
2,7-dimethyl-5-(4-methylphenyl)-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 3905470
(5S)-2,7,9-trimethyl-5-[2-(trifluoromethyl)phenyl]-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 135689931
methyl 4-[(3aS,9bS)-6,8-dimethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]benzoate
CID 50813332
4-(2,9-dimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)-2-ethoxyphenol
CID 4546081
methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 994206
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
(5R)-2,7-dimethyl-5-thiophen-2-yl-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 1095762
methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate
CID 175552595
methyl 4-(1-cyclohexyl-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl)benzoate
CID 169419411

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate?
The IUPAC name of methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate (CID 848145) is methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate?
The canonical SMILES for methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3c(C)cc(C)cc3-c3cc(C)nn32)cc1.
What is the InChIKey of methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate?
The InChIKey is IOZWRQMAQAOQRO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-12-9-13(2)19-17(10-12)18-11-14(3)23-24(18)20(22-19)15-5-7-16(8-6-15)21(25)26-4/h5-11,20,22H,1-4H3/t20-/m1/s1.
What are the key properties of methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate?
methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate has a molecular weight of 347.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5R)-2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]benzoate is sourced from PubChem (CID 848145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).