N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide

C25H27N7O4 — CID 140963667

IUPACN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide
SMILESCN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3cccc([N+](=O)[O-])c3)n[nH]c2C12CC2)c1ccccc1
InChIInChI=1S/C25H27N7O4/c1-30(2)15-20(16-7-4-3-5-8-16)26-24(34)31-14-19-21(25(31)11-12-25)28-29-22(19)27-23(33)17-9-6-10-18(13-17)32(35)36/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,26,34)(H2,27,28,29,33)/t20-/m1/s1
InChIKeyPQMZBYFOYFAROV-HXUWFJFHSA-N
MW489.54 g/mol
LogP3.39
Rot. Bonds7

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide (PubChem CID 140963667) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide
PubChem CID140963667
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC NameN-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide
SMILESCN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3cccc([N+](=O)[O-])c3)n[nH]c2C12CC2)c1ccccc1
InChIInChI=1S/C25H27N7O4/c1-30(2)15-20(16-7-4-3-5-8-16)26-24(34)31-14-19-21(25(31)11-12-25)28-29-22(19)27-23(33)17-9-6-10-18(13-17)32(35)36/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,26,34)(H2,27,28,29,33)/t20-/m1/s1
InChIKeyPQMZBYFOYFAROV-HXUWFJFHSA-N
XLogP3.39
TPSA136.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747
3-acetamido-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015722
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(propanoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 177379228
N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1,3-benzothiazole-2-carboxamide
CID 58015675
N-[(1S)-2-amino-1-phenylethyl]-3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 58015616
3-[3-[[(E)-but-2-enoyl]amino]anilino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 164942105
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 121443974
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(5-fluoro-6-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 11662430
[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015627
3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide
CID 145111615
4-N-[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-1-N-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 155781624
N-[1-(3-fluorophenyl)-2-hydroxyethyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 140817078

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide?
The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide (CID 140963667) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide?
The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide is CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3cccc([N+](=O)[O-])c3)n[nH]c2C12CC2)c1ccccc1.
What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide?
The InChIKey is PQMZBYFOYFAROV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-30(2)15-20(16-7-4-3-5-8-16)26-24(34)31-14-19-21(25(31)11-12-25)28-29-22(19)27-23(33)17-9-6-10-18(13-17)32(35)36/h3-10,13,20H,11-12,14-15H2,1-2H3,(H,26,34)(H2,27,28,29,33)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide?
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[(3-nitrobenzoyl)amino]spiro[1,4-dihydropyrrolo[3,4-d]pyrazole-6,1'-cyclopropane]-5-carboxamide is sourced from PubChem (CID 140963667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).