1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine

C15H21ClN4S — CID 114654273

IUPAC1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine
SMILESCN(C)CCn1ncc(Cl)c1C(N)CSc1ccccc1
InChIInChI=1S/C15H21ClN4S/c1-19(2)8-9-20-15(13(16)10-18-20)14(17)11-21-12-6-4-3-5-7-12/h3-7,10,14H,8-9,11,17H2,1-2H3
InChIKeyRMIYCZPZQSMINE-UHFFFAOYSA-N
MW324.88 g/mol
LogP2.89
Rot. Bonds7

About 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine (PubChem CID 114654273) has the molecular formula C15H21ClN4S and a molecular weight of 324.88 g/mol. Its IUPAC name is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine
PubChem CID114654273
Molecular FormulaC15H21ClN4S
Molecular Weight324.88 g/mol
Exact Mass324.12
IUPAC Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine
SMILESCN(C)CCn1ncc(Cl)c1C(N)CSc1ccccc1
InChIInChI=1S/C15H21ClN4S/c1-19(2)8-9-20-15(13(16)10-18-20)14(17)11-21-12-6-4-3-5-7-12/h3-7,10,14H,8-9,11,17H2,1-2H3
InChIKeyRMIYCZPZQSMINE-UHFFFAOYSA-N
XLogP2.89
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-phenylethanamine
CID 114666392
2-(2-bromophenyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethanamine
CID 114650064
2-[5-[amino-(2-chlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114649283
2-(2-chlorophenyl)sulfanyl-1-(4-chloro-1-propylpyrazol-5-yl)ethanamine
CID 114656223
2-[5-[amino-(2,6-dichlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038998
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(3-chlorophenyl)ethanamine
CID 114646518
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
CID 114656257
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-amine
CID 105039116
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethanamine
CID 103517108
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,3-dimethylbutan-1-amine
CID 105039130
2-[5-[amino-(3-chlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114646504
2-[4-chloro-5-[(2-chlorophenyl)-hydrazinylmethyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105211079

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine?
The IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine (CID 114654273) is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine.
What is the SMILES notation for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine?
The canonical SMILES for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine is CN(C)CCn1ncc(Cl)c1C(N)CSc1ccccc1.
What is the InChIKey of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine?
The InChIKey is RMIYCZPZQSMINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4S/c1-19(2)8-9-20-15(13(16)10-18-20)14(17)11-21-12-6-4-3-5-7-12/h3-7,10,14H,8-9,11,17H2,1-2H3.
What are the key properties of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine?
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine has a molecular weight of 324.88 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 114654273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).