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

C14H16ClN3OS — CID 45147156

IUPAC2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NC(C)c2cnn(C)c2)c1
InChIInChI=1S/C14H16ClN3OS/c1-9(10-7-16-18(2)8-10)17-14(19)12-6-11(20-3)4-5-13(12)15/h4-9H,1-3H3,(H,17,19)
InChIKeyIZIQEOHHKVICGC-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.29
Rot. Bonds4

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

2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide (PubChem CID 45147156) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
PubChem CID45147156
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NC(C)c2cnn(C)c2)c1
InChIInChI=1S/C14H16ClN3OS/c1-9(10-7-16-18(2)8-10)17-14(19)12-6-11(20-3)4-5-13(12)15/h4-9H,1-3H3,(H,17,19)
InChIKeyIZIQEOHHKVICGC-UHFFFAOYSA-N
XLogP3.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110472970
3,4-dichloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35761538
2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
CID 94805812
3-chloro-2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110473486
3-amino-4-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 110473949
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-methylsulfanylbenzamide
CID 19292310
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
5-chloro-2-methoxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 35276397
4-fluoro-2-hydroxy-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 99717451
2-chloro-5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 51247083
2-chloro-5-methylsulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716393
2,4-dichloro-5-fluoro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 46436682

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide (CID 45147156) is 2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NC(C)c2cnn(C)c2)c1.
What is the InChIKey of 2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide?
The InChIKey is IZIQEOHHKVICGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-9(10-7-16-18(2)8-10)17-14(19)12-6-11(20-3)4-5-13(12)15/h4-9H,1-3H3,(H,17,19).
What are the key properties of 2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide?
2-chloro-N-[1-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide has a molecular weight of 309.82 g/mol, XLogP of 3.29, 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-(1-methylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 45147156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).