N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide

C21H18N4O3S — CID 87455598

IUPACN-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccccc1-c1n[nH]c2c1CN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C21H18N4O3S/c1-2-20(26)22-18-11-7-6-10-16(18)21-17-12-25(13-19(17)23-24-21)29(27,28)14-15-8-4-3-5-9-15/h1,3-11H,12-14H2,(H,22,26)(H,23,24)
InChIKeyRNDBPCFQADCHFG-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.49
Rot. Bonds5

About N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide

N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide (PubChem CID 87455598) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide
PubChem CID87455598
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)Nc1ccccc1-c1n[nH]c2c1CN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C21H18N4O3S/c1-2-20(26)22-18-11-7-6-10-16(18)21-17-12-25(13-19(17)23-24-21)29(27,28)14-15-8-4-3-5-9-15/h1,3-11H,12-14H2,(H,22,26)(H,23,24)
InChIKeyRNDBPCFQADCHFG-UHFFFAOYSA-N
XLogP2.49
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide (CID 87455598) is N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide is C#CC(=O)Nc1ccccc1-c1n[nH]c2c1CN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide?
The InChIKey is RNDBPCFQADCHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-2-20(26)22-18-11-7-6-10-16(18)21-17-12-25(13-19(17)23-24-21)29(27,28)14-15-8-4-3-5-9-15/h1,3-11H,12-14H2,(H,22,26)(H,23,24).
What are the key properties of N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide?
N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide has a molecular weight of 406.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)phenyl]prop-2-ynamide is sourced from PubChem (CID 87455598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).