5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C24H17ClN4O4S — CID 4062818

IUPAC5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H17ClN4O4S/c25-15-6-11-22(29(31)32)19(12-15)24(30)26-23-20-13-34-14-21(20)27-28(23)16-7-9-18(10-8-16)33-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,26,30)
InChIKeyBIIAHRIGGWPXPP-UHFFFAOYSA-N
MW492.94 g/mol
LogP6.23
Rot. Bonds6

About 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4062818) has the molecular formula C24H17ClN4O4S and a molecular weight of 492.94 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID4062818
Molecular FormulaC24H17ClN4O4S
Molecular Weight492.94 g/mol
Exact Mass492.07
IUPAC Name5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H17ClN4O4S/c25-15-6-11-22(29(31)32)19(12-15)24(30)26-23-20-13-34-14-21(20)27-28(23)16-7-9-18(10-8-16)33-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,26,30)
InChIKeyBIIAHRIGGWPXPP-UHFFFAOYSA-N
XLogP6.23
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.94
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4062818) is 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is O=C(Nc1c2c(nn1-c1ccc(Oc3ccccc3)cc1)CSC2)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is BIIAHRIGGWPXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O4S/c25-15-6-11-22(29(31)32)19(12-15)24(30)26-23-20-13-34-14-21(20)27-28(23)16-7-9-18(10-8-16)33-17-4-2-1-3-5-17/h1-12H,13-14H2,(H,26,30).
What are the key properties of 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 492.94 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4062818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).