4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide

C17H16F3N3O4S — CID 29409912

IUPAC4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide
SMILESCc1cc(C(=O)CCC(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C17H16F3N3O4S/c1-9-7-12(10(2)28-9)15(24)5-6-16(25)22-21-13-4-3-11(17(18,19)20)8-14(13)23(26)27/h3-4,7-8,21H,5-6H2,1-2H3,(H,22,25)
InChIKeyMSJRMQDJLQWGOC-UHFFFAOYSA-N
MW415.39 g/mol
LogP4.40
Rot. Bonds7

About 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide

4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide (PubChem CID 29409912) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide.

Molecular Properties

Compound Name4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide
PubChem CID29409912
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide
SMILESCc1cc(C(=O)CCC(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C17H16F3N3O4S/c1-9-7-12(10(2)28-9)15(24)5-6-16(25)22-21-13-4-3-11(17(18,19)20)8-14(13)23(26)27/h3-4,7-8,21H,5-6H2,1-2H3,(H,22,25)
InChIKeyMSJRMQDJLQWGOC-UHFFFAOYSA-N
XLogP4.40
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
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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Related Compounds

3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409962
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 29409562
3-(3,4-dimethoxyphenyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29408778
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]thiophene-2-carbohydrazide
CID 29409132
2,5-dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-3-carbohydrazide
CID 29409438
2-(2-methoxyphenoxy)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 29409274
3-(4-cyanophenyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409986
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide
CID 26575505

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide?
The IUPAC name of 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide (CID 29409912) is 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide.
What is the SMILES notation for 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide?
The canonical SMILES for 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide is Cc1cc(C(=O)CCC(=O)NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)s1.
What is the InChIKey of 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide?
The InChIKey is MSJRMQDJLQWGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-9-7-12(10(2)28-9)15(24)5-6-16(25)22-21-13-4-3-11(17(18,19)20)8-14(13)23(26)27/h3-4,7-8,21H,5-6H2,1-2H3,(H,22,25).
What are the key properties of 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide?
4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide has a molecular weight of 415.39 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylthiophen-3-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]-4-oxobutanehydrazide is sourced from PubChem (CID 29409912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).