2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline

C14H18ClN3OS — CID 79534264

IUPAC2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C14H18ClN3OS/c1-4-19-10-5-6-11(16)13(7-10)20-8-12-14(15)9(2)17-18(12)3/h5-7H,4,8,16H2,1-3H3
InChIKeyXDSBYLUNXDMADT-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.66
Rot. Bonds5

About 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline (PubChem CID 79534264) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline.

Molecular Properties

Compound Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline
PubChem CID79534264
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)c(SCc2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C14H18ClN3OS/c1-4-19-10-5-6-11(16)13(7-10)20-8-12-14(15)9(2)17-18(12)3/h5-7H,4,8,16H2,1-3H3
InChIKeyXDSBYLUNXDMADT-UHFFFAOYSA-N
XLogP3.66
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Ethoxy-5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 55217438
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-4-ethoxy-5-fluoroaniline
CID 63591836
5-Fluoro-2-(1-methylpyrazol-4-yl)sulfanyl-4-propoxyaniline
CID 63595297
5-Fluoro-2-(1-methylpyrazol-4-yl)sulfanyl-4-propan-2-yloxyaniline
CID 63595468
4-(Difluoromethoxy)-2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluoroaniline
CID 63595987
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propoxyaniline
CID 63595988
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-propan-2-yloxyaniline
CID 63596167
2-(2,5-Dimethylpyrazol-3-yl)sulfanyl-5-fluoro-4-methoxyaniline
CID 63600026
4-[(4-Chloro-1,3-dimethylpyrazol-5-yl)methoxy]-3-fluoroaniline
CID 65858233
4-[(4-Chloro-1,3-dimethylpyrazol-5-yl)methoxy]-2-fluoroaniline
CID 65860588
5-chloro-1,3-dimethyl-N-(4-propan-2-yloxyphenyl)pyrazole-4-sulfonamide
CID 3604224
4-[3-(4-Chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
CID 55038695

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The IUPAC name of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline (CID 79534264) is 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline.
What is the SMILES notation for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The canonical SMILES for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline is CCOc1ccc(N)c(SCc2c(Cl)c(C)nn2C)c1.
What is the InChIKey of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
The InChIKey is XDSBYLUNXDMADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-4-19-10-5-6-11(16)13(7-10)20-8-12-14(15)9(2)17-18(12)3/h5-7H,4,8,16H2,1-3H3.
What are the key properties of 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline?
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline has a molecular weight of 311.84 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]-4-ethoxyaniline is sourced from PubChem (CID 79534264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).