2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide

C13H14ClN3OS — CID 19292310

IUPAC2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCc2cnn(C)c2)c1
InChIInChI=1S/C13H14ClN3OS/c1-17-8-9(7-16-17)6-15-13(18)11-5-10(19-2)3-4-12(11)14/h3-5,7-8H,6H2,1-2H3,(H,15,18)
InChIKeyCFHZTOKHGHJARK-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.73
Rot. Bonds4

About 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide (PubChem CID 19292310) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
PubChem CID19292310
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCc2cnn(C)c2)c1
InChIInChI=1S/C13H14ClN3OS/c1-17-8-9(7-16-17)6-15-13(18)11-5-10(19-2)3-4-12(11)14/h3-5,7-8H,6H2,1-2H3,(H,15,18)
InChIKeyCFHZTOKHGHJARK-UHFFFAOYSA-N
XLogP2.73
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanylbenzamide
CID 110483761
2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
CID 45147156
2-chloro-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 54865176
5-amino-2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 107184699
2-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-5-methylsulfanylbenzamide
CID 63311148
5-chloro-2-hydrazinyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 55051270
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-sulfanylbenzamide
CID 107027466
2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47364485
2-chloro-5-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 2995885
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390
2-hydroxy-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375361
2-(4-chlorobenzoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292438

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide (CID 19292310) is 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCc2cnn(C)c2)c1.
What is the InChIKey of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide?
The InChIKey is CFHZTOKHGHJARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-17-8-9(7-16-17)6-15-13(18)11-5-10(19-2)3-4-12(11)14/h3-5,7-8H,6H2,1-2H3,(H,15,18).
What are the key properties of 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide?
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide has a molecular weight of 295.80 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 19292310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).