N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide

C26H22N4O3S — CID 40868798

IUPACN-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2
InChIInChI=1S/C26H22N4O3S/c31-25(15-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19)27-26-23-16-34-17-24(23)28-29(26)20-11-13-21(14-12-20)30(32)33/h1-14,22H,15-17H2,(H,27,31)
InChIKeyFQJWRGWRQZQZIW-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.69
Rot. Bonds7

About N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide

N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide (PubChem CID 40868798) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide
PubChem CID40868798
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC NameN-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide
SMILESO=C(CC(c1ccccc1)c1ccccc1)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2
InChIInChI=1S/C26H22N4O3S/c31-25(15-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19)27-26-23-16-34-17-24(23)28-29(26)20-11-13-21(14-12-20)30(32)33/h1-14,22H,15-17H2,(H,27,31)
InChIKeyFQJWRGWRQZQZIW-UHFFFAOYSA-N
XLogP5.69
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide?
The IUPAC name of N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide (CID 40868798) is N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide.
What is the SMILES notation for N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide?
The canonical SMILES for N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide is O=C(CC(c1ccccc1)c1ccccc1)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2.
What is the InChIKey of N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide?
The InChIKey is FQJWRGWRQZQZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c31-25(15-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19)27-26-23-16-34-17-24(23)28-29(26)20-11-13-21(14-12-20)30(32)33/h1-14,22H,15-17H2,(H,27,31).
What are the key properties of N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide?
N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide has a molecular weight of 470.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 40868798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).