N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide

C20H17N5O — CID 130430966

IUPACN-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide
SMILESN#CN1Cc2[nH]nc(-c3ccc(C(=O)NCc4ccccc4)cc3)c2C1
InChIInChI=1S/C20H17N5O/c21-13-25-11-17-18(12-25)23-24-19(17)15-6-8-16(9-7-15)20(26)22-10-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,26)(H,23,24)
InChIKeyYPBWYBGTYZHFQL-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.80
Rot. Bonds4

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

N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide (PubChem CID 130430966) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide
PubChem CID130430966
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC NameN-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide
SMILESN#CN1Cc2[nH]nc(-c3ccc(C(=O)NCc4ccccc4)cc3)c2C1
InChIInChI=1S/C20H17N5O/c21-13-25-11-17-18(12-25)23-24-19(17)15-6-8-16(9-7-15)20(26)22-10-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,26)(H,23,24)
InChIKeyYPBWYBGTYZHFQL-UHFFFAOYSA-N
XLogP2.80
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide?
The IUPAC name of N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide (CID 130430966) is N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide?
The canonical SMILES for N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide is N#CN1Cc2[nH]nc(-c3ccc(C(=O)NCc4ccccc4)cc3)c2C1.
What is the InChIKey of N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide?
The InChIKey is YPBWYBGTYZHFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c21-13-25-11-17-18(12-25)23-24-19(17)15-6-8-16(9-7-15)20(26)22-10-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,26)(H,23,24).
What are the key properties of N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide?
N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide has a molecular weight of 343.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(5-cyano-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzamide is sourced from PubChem (CID 130430966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).