2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide

C14H17N3OS — CID 107032871

IUPAC2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCc1cnn(C)c1
InChIInChI=1S/C14H17N3OS/c1-10-3-4-12(19)7-13(10)14(18)15-6-5-11-8-16-17(2)9-11/h3-4,7-9,19H,5-6H2,1-2H3,(H,15,18)
InChIKeyUPOFUHIZGAOZSQ-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.99
Rot. Bonds4

About 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide

2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide (PubChem CID 107032871) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide
PubChem CID107032871
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCc1cnn(C)c1
InChIInChI=1S/C14H17N3OS/c1-10-3-4-12(19)7-13(10)14(18)15-6-5-11-8-16-17(2)9-11/h3-4,7-9,19H,5-6H2,1-2H3,(H,15,18)
InChIKeyUPOFUHIZGAOZSQ-UHFFFAOYSA-N
XLogP1.99
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107032863
4-chloro-2-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 112731782
4-hydroxy-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 103951812
N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide
CID 107028507
2-hydrazinyl-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 80686591
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107027466
3-(methylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 105070790
4-(ethylamino)-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 80690560
5-chloro-4-hydroxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
CID 167818894
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-indole-3-carboxamide
CID 47381471
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide?
The IUPAC name of 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide (CID 107032871) is 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCCc1cnn(C)c1.
What is the InChIKey of 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide?
The InChIKey is UPOFUHIZGAOZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-3-4-12(19)7-13(10)14(18)15-6-5-11-8-16-17(2)9-11/h3-4,7-9,19H,5-6H2,1-2H3,(H,15,18).
What are the key properties of 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide?
2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide has a molecular weight of 275.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107032871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).