dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

C30H27N3O7 — CID 10840193

IUPACdimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H27N3O7/c1-38-21-16-14-19(15-17-21)24-22(29(36)39-2)26(30(37)40-3)33-28(35)23(31-27(34)20-12-8-5-9-13-20)25(32(24)33)18-10-6-4-7-11-18/h4-17,23-25H,1-3H3,(H,31,34)/t23-,24+,25-/m1/s1
InChIKeyBEBWOINIQLKRMQ-DSNGMDLFSA-N
MW541.56 g/mol
LogP2.95
Rot. Bonds7

About dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate

dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (PubChem CID 10840193) has the molecular formula C30H27N3O7 and a molecular weight of 541.56 g/mol. Its IUPAC name is dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
PubChem CID10840193
Molecular FormulaC30H27N3O7
Molecular Weight541.56 g/mol
Exact Mass541.18
IUPAC Namedimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C30H27N3O7/c1-38-21-16-14-19(15-17-21)24-22(29(36)39-2)26(30(37)40-3)33-28(35)23(31-27(34)20-12-8-5-9-13-20)25(32(24)33)18-10-6-4-7-11-18/h4-17,23-25H,1-3H3,(H,31,34)/t23-,24+,25-/m1/s1
InChIKeyBEBWOINIQLKRMQ-DSNGMDLFSA-N
XLogP2.95
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(4-methoxy-benzylcarbamoyl)-phenyl]-propionic acid
CID 44279069
methyl (2S,4R)-1-(2,2-diphenylethyl)-4-[(4-methoxybenzoyl)amino]pyrrolidine-2-carboxylate
CID 45488418
Methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate
CID 11281716
4-fluoro-N-(2-((4-methoxyphenyl)(phenyl)methylamino)-2-oxoethyl)benzamide
CID 24649020
2-[[2-Benzamido-3-(4-methoxyphenyl)propanoyl]amino]acetic acid
CID 5144820
2-[2-Benzoylamino-3-(4-isopropoxy-phenyl)-acryloylamino]-3-phenyl-propionic acid
CID 5759389
N-{2-(4-Methoxy-phenyl)-1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5760109
Ethyl 2-{benzyl[(cyclohexylcarbamoyl)(4-methoxyphenyl)methyl]amino}acetate
CID 15987591
2-methoxy-N-[3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-oxopropyl]benzamide
CID 24978857
(S)-N-(4-(4-methoxybenzylamino)-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-6-oxo-1,6-dihydropyridine-2-carboxamide
CID 42597072
N-(2-(bis(4-methoxyphenyl)methylamino)-2-oxoethyl)-4-fluorobenzamide
CID 44578957
(2Z)-3-(4-Methoxyphenyl)-N-[(oxolan-2-YL)methyl]-2-(phenylformamido)prop-2-enamide
CID 11947541

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate (CID 10840193) is dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H](c3ccccc3)N2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
The InChIKey is BEBWOINIQLKRMQ-DSNGMDLFSA-N. The full InChI is InChI=1S/C30H27N3O7/c1-38-21-16-14-19(15-17-21)24-22(29(36)39-2)26(30(37)40-3)33-28(35)23(31-27(34)20-12-8-5-9-13-20)25(32(24)33)18-10-6-4-7-11-18/h4-17,23-25H,1-3H3,(H,31,34)/t23-,24+,25-/m1/s1.
What are the key properties of dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate?
dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate has a molecular weight of 541.56 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,7S)-2-benzamido-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate is sourced from PubChem (CID 10840193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).