N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide

C21H21N5O3 — CID 164615208

IUPACN-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O3/c1-21(2)18-17(13-25(21)12-14-7-6-10-16(11-14)26(28)29)19(24-23-18)22-20(27)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H2,22,23,24,27)
InChIKeyPJZQGGLMNUXRHY-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.82
Rot. Bonds5

About N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide

N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 164615208) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID164615208
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H21N5O3/c1-21(2)18-17(13-25(21)12-14-7-6-10-16(11-14)26(28)29)19(24-23-18)22-20(27)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H2,22,23,24,27)
InChIKeyPJZQGGLMNUXRHY-UHFFFAOYSA-N
XLogP3.82
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 164615208) is N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is PJZQGGLMNUXRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-21(2)18-17(13-25(21)12-14-7-6-10-16(11-14)26(28)29)19(24-23-18)22-20(27)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H2,22,23,24,27).
What are the key properties of N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide?
N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 391.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-5-[(3-nitrophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 164615208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).