[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C22H14FN5O5S — CID 30069459

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc12
InChIInChI=1S/C22H14FN5O5S/c1-12-17-10-18(34-21(17)27(26-12)15-8-4-14(23)5-9-15)22(29)32-11-19-24-25-20(33-19)13-2-6-16(7-3-13)28(30)31/h2-10H,11H2,1H3
InChIKeyFZQOLVQZGPMNOB-UHFFFAOYSA-N
MW479.45 g/mol
LogP4.85
Rot. Bonds6

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 30069459) has the molecular formula C22H14FN5O5S and a molecular weight of 479.45 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID30069459
Molecular FormulaC22H14FN5O5S
Molecular Weight479.45 g/mol
Exact Mass479.07
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc12
InChIInChI=1S/C22H14FN5O5S/c1-12-17-10-18(34-21(17)27(26-12)15-8-4-14(23)5-9-15)22(29)32-11-19-24-25-20(33-19)13-2-6-16(7-3-13)28(30)31/h2-10H,11H2,1H3
InChIKeyFZQOLVQZGPMNOB-UHFFFAOYSA-N
XLogP4.85
TPSA126.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

1-(4-Fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester
CID 2999178
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2416480
(2-Methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46358470
2-(3-Methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-5-phenyl-1,3,4-oxadiazole
CID 139217553
2-(4-Methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole
CID 139217554
[2-(4-Carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2078557
[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2080190
[(3R)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2080191
Ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
CID 2101195
[2-(2,4-Difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2102360
[2-(4-Acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2105153
[2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2105288

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 30069459) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc12.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is FZQOLVQZGPMNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5O5S/c1-12-17-10-18(34-21(17)27(26-12)15-8-4-14(23)5-9-15)22(29)32-11-19-24-25-20(33-19)13-2-6-16(7-3-13)28(30)31/h2-10H,11H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 479.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 30069459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).