2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine

C14H21ClN4S — CID 105039108

IUPAC2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
SMILESCc1cc(C(N)c2c(Cl)cnn2CCN(C)C)sc1C
InChIInChI=1S/C14H21ClN4S/c1-9-7-12(20-10(9)2)13(16)14-11(15)8-17-19(14)6-5-18(3)4/h7-8,13H,5-6,16H2,1-4H3
InChIKeyXTSKVEGQTOLYLO-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.82
Rot. Bonds5

About 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine

2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 105039108) has the molecular formula C14H21ClN4S and a molecular weight of 312.87 g/mol. Its IUPAC name is 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID105039108
Molecular FormulaC14H21ClN4S
Molecular Weight312.87 g/mol
Exact Mass312.12
IUPAC Name2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
SMILESCc1cc(C(N)c2c(Cl)cnn2CCN(C)C)sc1C
InChIInChI=1S/C14H21ClN4S/c1-9-7-12(20-10(9)2)13(16)14-11(15)8-17-19(14)6-5-18(3)4/h7-8,13H,5-6,16H2,1-4H3
InChIKeyXTSKVEGQTOLYLO-UHFFFAOYSA-N
XLogP2.82
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-[(4,5-dimethylthiophen-2-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105039045
2-[5-[amino-(2,6-dimethyl-4-pyridinyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 107503284
2-[5-[amino-(5-chloro-2-methylphenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105039065
2-[5-[amino-(2-methyl-1,3-thiazol-4-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105182393
2-[5-[amino-(4-methoxythiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105039133
2-[5-[amino-(1,5-dimethylpyrazol-4-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105182391
2-[5-[amino-(2,6-dichlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038998
2-[5-[amino-(2-ethyl-5-methylpyrazol-3-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105182395
2-[5-[(5-bromo-4-methylthiophen-2-yl)-(methylamino)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038987
2-[5-[amino-(2-chlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114649283
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine (CID 105039108) is 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine is Cc1cc(C(N)c2c(Cl)cnn2CCN(C)C)sc1C.
What is the InChIKey of 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is XTSKVEGQTOLYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4S/c1-9-7-12(20-10(9)2)13(16)14-11(15)8-17-19(14)6-5-18(3)4/h7-8,13H,5-6,16H2,1-4H3.
What are the key properties of 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 312.87 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino-(4,5-dimethylthiophen-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 105039108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).