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

C13H15N3OS — CID 114130493

IUPACN-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide
SMILESCc1cnn(CCNC(=O)c2ccccc2S)c1
InChIInChI=1S/C13H15N3OS/c1-10-8-15-16(9-10)7-6-14-13(17)11-4-2-3-5-12(11)18/h2-5,8-9,18H,6-7H2,1H3,(H,14,17)
InChIKeyVXLFYBINUHSWLE-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.91
Rot. Bonds4

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

N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide (PubChem CID 114130493) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide
PubChem CID114130493
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide
SMILESCc1cnn(CCNC(=O)c2ccccc2S)c1
InChIInChI=1S/C13H15N3OS/c1-10-8-15-16(9-10)7-6-14-13(17)11-4-2-3-5-12(11)18/h2-5,8-9,18H,6-7H2,1H3,(H,14,17)
InChIKeyVXLFYBINUHSWLE-UHFFFAOYSA-N
XLogP1.91
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.91
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

3-bromo-2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzamide
CID 103707551
2-chloro-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-phenylacetamide
CID 114130254
N-[2-(4-methylpyrazol-1-yl)ethyl]-4-oxo-1H-pyridine-3-carboxamide
CID 103337525
2-(4-methylbenzoyl)-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 19328159
2-chloro-N-[2-(4-methylpyrazol-1-yl)ethyl]propanamide
CID 103881624
2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
CID 86968197
N-[2-(4-aminopyrazol-1-yl)ethyl]-2-hydroxybenzamide
CID 115319755
5-[(2-chlorobenzoyl)amino]-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide
CID 86968195
4,5-dibromo-N-[2-(4-methylpyrazol-1-yl)ethyl]thiophene-2-carboxamide
CID 113237995
6-chloro-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
CID 113237981
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 86968215
N-[2-(4-bromopyrazol-1-yl)ethyl]-2-iodobenzamide
CID 19282707

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide?
The IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide (CID 114130493) is N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide?
The canonical SMILES for N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide is Cc1cnn(CCNC(=O)c2ccccc2S)c1.
What is the InChIKey of N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide?
The InChIKey is VXLFYBINUHSWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-10-8-15-16(9-10)7-6-14-13(17)11-4-2-3-5-12(11)18/h2-5,8-9,18H,6-7H2,1H3,(H,14,17).
What are the key properties of N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide?
N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide has a molecular weight of 261.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 114130493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).