1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide

C16H17F3N4O2S — CID 87008792

IUPAC1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)c3cn(C)nc3C(F)(F)F)cc2C1
InChIInChI=1S/C16H17F3N4O2S/c1-8-3-4-11-9(5-8)6-12(26-11)15(25)21-20-14(24)10-7-23(2)22-13(10)16(17,18)19/h6-8H,3-5H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyRQQKDIDHMZDIAJ-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.70
Rot. Bonds2

About 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide

1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 87008792) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound Name1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID87008792
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)c3cn(C)nc3C(F)(F)F)cc2C1
InChIInChI=1S/C16H17F3N4O2S/c1-8-3-4-11-9(5-8)6-12(26-11)15(25)21-20-14(24)10-7-23(2)22-13(10)16(17,18)19/h6-8H,3-5H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyRQQKDIDHMZDIAJ-UHFFFAOYSA-N
XLogP2.70
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(5R)-5-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7962036
N-(2-amino-2-methylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119626559
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
(5S)-5-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 52503977
(5R)-5-methyl-N-[(1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97148732
(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9152931
5-methyl-N-(pentan-3-ylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 16556263
(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9152915

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 87008792) is 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide is CC1CCc2sc(C(=O)NNC(=O)c3cn(C)nc3C(F)(F)F)cc2C1.
What is the InChIKey of 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is RQQKDIDHMZDIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c1-8-3-4-11-9(5-8)6-12(26-11)15(25)21-20-14(24)10-7-23(2)22-13(10)16(17,18)19/h6-8H,3-5H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 386.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 87008792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).