4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C18H16N6O2 — CID 165180351

IUPAC4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESNc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)c2cccnc2)C3)cc1
InChIInChI=1S/C18H16N6O2/c19-13-5-3-11(4-6-13)17(25)21-16-14-9-24(10-15(14)22-23-16)18(26)12-2-1-7-20-8-12/h1-8H,9-10,19H2,(H2,21,22,23,25)
InChIKeyIEWIMEPECSXRNB-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.80
Rot. Bonds3

About 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 165180351) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
PubChem CID165180351
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
SMILESNc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)c2cccnc2)C3)cc1
InChIInChI=1S/C18H16N6O2/c19-13-5-3-11(4-6-13)17(25)21-16-14-9-24(10-15(14)22-23-16)18(26)12-2-1-7-20-8-12/h1-8H,9-10,19H2,(H2,21,22,23,25)
InChIKeyIEWIMEPECSXRNB-UHFFFAOYSA-N
XLogP1.80
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The IUPAC name of 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 165180351) is 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)c2cccnc2)C3)cc1.
What is the InChIKey of 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
The InChIKey is IEWIMEPECSXRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c19-13-5-3-11(4-6-13)17(25)21-16-14-9-24(10-15(14)22-23-16)18(26)12-2-1-7-20-8-12/h1-8H,9-10,19H2,(H2,21,22,23,25).
What are the key properties of 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?
4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 348.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-(pyridine-3-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 165180351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).