N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine

C12H16ClN3S — CID 115576261

IUPACN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
SMILESCc1nn(C)c(Cl)c1CNCCc1cccs1
InChIInChI=1S/C12H16ClN3S/c1-9-11(12(13)16(2)15-9)8-14-6-5-10-4-3-7-17-10/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyAAUIGIUNLOAXBH-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.78
Rot. Bonds5

About N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine (PubChem CID 115576261) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
PubChem CID115576261
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
SMILESCc1nn(C)c(Cl)c1CNCCc1cccs1
InChIInChI=1S/C12H16ClN3S/c1-9-11(12(13)16(2)15-9)8-14-6-5-10-4-3-7-17-10/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyAAUIGIUNLOAXBH-UHFFFAOYSA-N
XLogP2.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,6-dichlorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 15887858
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79476509
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]butan-1-amine
CID 106844376
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-thiophen-2-ylethanamine
CID 63775489
4-(chloromethyl)-N-ethyl-1,3-dimethyl-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 61437184
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(1,2-oxazol-3-yl)methanamine
CID 115672626
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine
CID 112549165
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 63775483
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 115576208
2-(1,5-dimethylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 115702961
N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-thiophen-2-ylethanamine
CID 43763585
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine (CID 115576261) is N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine is Cc1nn(C)c(Cl)c1CNCCc1cccs1.
What is the InChIKey of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine?
The InChIKey is AAUIGIUNLOAXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-9-11(12(13)16(2)15-9)8-14-6-5-10-4-3-7-17-10/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine?
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine has a molecular weight of 269.80 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 115576261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).