1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine

C14H17Cl2N3S — CID 114656283

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine
SMILESCCn1ncc(Cl)c1C(CSc1ccc(Cl)cc1)NC
InChIInChI=1S/C14H17Cl2N3S/c1-3-19-14(12(16)8-18-19)13(17-2)9-20-11-6-4-10(15)5-7-11/h4-8,13,17H,3,9H2,1-2H3
InChIKeyBKWZYXDHLDVIFW-UHFFFAOYSA-N
MW330.28 g/mol
LogP4.26
Rot. Bonds6

About 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine

1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine (PubChem CID 114656283) has the molecular formula C14H17Cl2N3S and a molecular weight of 330.28 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine
PubChem CID114656283
Molecular FormulaC14H17Cl2N3S
Molecular Weight330.28 g/mol
Exact Mass329.05
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine
SMILESCCn1ncc(Cl)c1C(CSc1ccc(Cl)cc1)NC
InChIInChI=1S/C14H17Cl2N3S/c1-3-19-14(12(16)8-18-19)13(17-2)9-20-11-6-4-10(15)5-7-11/h4-8,13,17H,3,9H2,1-2H3
InChIKeyBKWZYXDHLDVIFW-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-ethylpyrazol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 114646347
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
CID 114647656
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 114648608
2-(4-chlorophenyl)sulfanyl-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 66145138
2-(4-chlorophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylethanamine
CID 114647354
1-(4-chloro-1-ethylpyrazol-5-yl)-3-ethoxy-N-methylpropan-1-amine
CID 105183166
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(2,3-difluorophenyl)-N-methylethanamine
CID 105040483
2-(4-chlorophenyl)sulfanyl-N-methyl-1-(1-methylimidazol-2-yl)ethanamine
CID 66144356
1-(4-chloro-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanylethanol
CID 114644292
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(2-bromophenyl)sulfanyl-N-methylethanamine
CID 114656321
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine
CID 114653588
1-(4-chloro-1-propylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylmethanamine
CID 106848796

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine (CID 114656283) is 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine is CCn1ncc(Cl)c1C(CSc1ccc(Cl)cc1)NC.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine?
The InChIKey is BKWZYXDHLDVIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3S/c1-3-19-14(12(16)8-18-19)13(17-2)9-20-11-6-4-10(15)5-7-11/h4-8,13,17H,3,9H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine?
1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine has a molecular weight of 330.28 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-N-methylethanamine is sourced from PubChem (CID 114656283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).