methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate

C20H13N3O5S — CID 50905425

IUPACmethyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2sc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C20H13N3O5S/c1-28-20(25)17-15-11-16(18(24)12-5-3-2-4-6-12)29-19(15)22(21-17)13-7-9-14(10-8-13)23(26)27/h2-11H,1H3
InChIKeyXVANEKKVAVRXGA-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.01
Rot. Bonds5

About methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate

methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate (PubChem CID 50905425) has the molecular formula C20H13N3O5S and a molecular weight of 407.41 g/mol. Its IUPAC name is methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate
PubChem CID50905425
Molecular FormulaC20H13N3O5S
Molecular Weight407.41 g/mol
Exact Mass407.06
IUPAC Namemethyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2sc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C20H13N3O5S/c1-28-20(25)17-15-11-16(18(24)12-5-3-2-4-6-12)29-19(15)22(21-17)13-7-9-14(10-8-13)23(26)27/h2-11H,1H3
InChIKeyXVANEKKVAVRXGA-UHFFFAOYSA-N
XLogP4.01
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
(4-nitrophenyl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2410197
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 25398753
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
CID 10893635
3-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 6869003
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
(4-nitrophenyl)-(1-phenylpyrazolo[4,3-b]quinoxalin-3-yl)methanone
CID 11315417

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate (CID 50905425) is methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2sc(C(=O)c3ccccc3)cc12.
What is the InChIKey of methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate?
The InChIKey is XVANEKKVAVRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5S/c1-28-20(25)17-15-11-16(18(24)12-5-3-2-4-6-12)29-19(15)22(21-17)13-7-9-14(10-8-13)23(26)27/h2-11H,1H3.
What are the key properties of methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate?
methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate has a molecular weight of 407.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyl-1-(4-nitrophenyl)thieno[3,2-d]pyrazole-3-carboxylate is sourced from PubChem (CID 50905425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).