[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate

C21H15N5O5S — CID 70676530

IUPAC[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C21H15N5O5S/c1-12-17(18(27)14-8-10-16(11-9-14)26(29)30)20(25(23-12)15-6-4-3-5-7-15)31-21(28)19-13(2)22-24-32-19/h3-11H,1-2H3
InChIKeyAHYJGPFKWUUURL-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.70
Rot. Bonds6

About [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate

[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate (PubChem CID 70676530) has the molecular formula C21H15N5O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
PubChem CID70676530
Molecular FormulaC21H15N5O5S
Molecular Weight449.45 g/mol
Exact Mass449.08
IUPAC Name[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)Oc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1
InChIInChI=1S/C21H15N5O5S/c1-12-17(18(27)14-8-10-16(11-9-14)26(29)30)20(25(23-12)15-6-4-3-5-7-15)31-21(28)19-13(2)22-24-32-19/h3-11H,1-2H3
InChIKeyAHYJGPFKWUUURL-UHFFFAOYSA-N
XLogP3.70
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.70
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

[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
CID 4578207
[3-methyl-4-(4-methylphenyl)sulfanyl-1-phenylpyrazol-5-yl] 4-nitrobenzoate
CID 4100724
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole-4-carboxylic acid
CID 15448847
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] 3,4,5-triethoxybenzoate
CID 4285839
[3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate
CID 135029561
1-[4-benzoyl-5-methyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 100975884
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477769
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] (2R)-2-phenylbutanoate
CID 27620654
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate?
The IUPAC name of [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate (CID 70676530) is [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)Oc1c(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1.
What is the InChIKey of [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate?
The InChIKey is AHYJGPFKWUUURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O5S/c1-12-17(18(27)14-8-10-16(11-9-14)26(29)30)20(25(23-12)15-6-4-3-5-7-15)31-21(28)19-13(2)22-24-32-19/h3-11H,1-2H3.
What are the key properties of [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate?
[3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate has a molecular weight of 449.45 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitrobenzoyl)-1-phenylpyrazol-5-yl] 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 70676530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).