methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C25H26N4O7 — CID 132509108

IUPACmethyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=CN2C(=O)[C@H](NC(=O)OCc3ccccc3)[C@@H](C(C)C)N2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26N4O7/c1-15(2)21-20(26-25(32)36-14-16-7-5-4-6-8-16)23(30)27-13-19(24(31)35-3)22(28(21)27)17-9-11-18(12-10-17)29(33)34/h4-13,15,20-22H,14H2,1-3H3,(H,26,32)/t20-,21-,22+/m1/s1
InChIKeyRAEYGCRLPDVKRL-VSKRKVRLSA-N
MW494.50 g/mol
LogP3.09
Rot. Bonds7

About methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 132509108) has the molecular formula C25H26N4O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID132509108
Molecular FormulaC25H26N4O7
Molecular Weight494.50 g/mol
Exact Mass494.18
IUPAC Namemethyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCOC(=O)C1=CN2C(=O)[C@H](NC(=O)OCc3ccccc3)[C@@H](C(C)C)N2[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26N4O7/c1-15(2)21-20(26-25(32)36-14-16-7-5-4-6-8-16)23(30)27-13-19(24(31)35-3)22(28(21)27)17-9-11-18(12-10-17)29(33)34/h4-13,15,20-22H,14H2,1-3H3,(H,26,32)/t20-,21-,22+/m1/s1
InChIKeyRAEYGCRLPDVKRL-VSKRKVRLSA-N
XLogP3.09
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1R,2R,7S)-7-(4-chlorophenyl)-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxo-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl]carbamate
CID 132530004
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
methyl (1S,2S,7R)-2-benzamido-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132509099
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
[(1S,3R,5S)-3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636368
[3-methoxycarbonyl-5-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 146636369
trimethyl (2S,5R)-5-(4-nitrophenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003397
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537
methyl (4S,5S)-2-[2-[(4-nitrophenyl)methoxycarbonyl]-5-oxooxolan-2-yl]-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidine-5-carboxylate
CID 67901966
benzyl N-(4-nitroanilino)carbamate
CID 101274161
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 132509108) is methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is COC(=O)C1=CN2C(=O)[C@H](NC(=O)OCc3ccccc3)[C@@H](C(C)C)N2[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is RAEYGCRLPDVKRL-VSKRKVRLSA-N. The full InChI is InChI=1S/C25H26N4O7/c1-15(2)21-20(26-25(32)36-14-16-7-5-4-6-8-16)23(30)27-13-19(24(31)35-3)22(28(21)27)17-9-11-18(12-10-17)29(33)34/h4-13,15,20-22H,14H2,1-3H3,(H,26,32)/t20-,21-,22+/m1/s1.
What are the key properties of methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 494.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,7S)-7-(4-nitrophenyl)-3-oxo-2-(phenylmethoxycarbonylamino)-1-propan-2-yl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 132509108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).