N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine

C14H19Cl2N3S — CID 106046742

IUPACN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
SMILESCCc1nn(CC)c(CNCCc2ccc(Cl)s2)c1Cl
InChIInChI=1S/C14H19Cl2N3S/c1-3-11-14(16)12(19(4-2)18-11)9-17-8-7-10-5-6-13(15)20-10/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyXMPYKEBTUPRZOP-UHFFFAOYSA-N
MW332.30 g/mol
LogP4.17
Rot. Bonds7

About N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine

N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 106046742) has the molecular formula C14H19Cl2N3S and a molecular weight of 332.30 g/mol. Its IUPAC name is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
PubChem CID106046742
Molecular FormulaC14H19Cl2N3S
Molecular Weight332.30 g/mol
Exact Mass331.07
IUPAC NameN-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
SMILESCCc1nn(CC)c(CNCCc2ccc(Cl)s2)c1Cl
InChIInChI=1S/C14H19Cl2N3S/c1-3-11-14(16)12(19(4-2)18-11)9-17-8-7-10-5-6-13(15)20-10/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyXMPYKEBTUPRZOP-UHFFFAOYSA-N
XLogP4.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417289
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-7-methyloctan-1-amine
CID 107815099
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine
CID 105001358
2-(5-chlorothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103641324
2-(5-chlorothiophen-2-yl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 106042132
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 114699833
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293882
N-[2-(5-chlorothiophen-2-yl)ethyl]-N',N'-diethylethane-1,2-diamine
CID 106046261
2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106046082
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82801684
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine
CID 66395041
2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106046503

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine (CID 106046742) is N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine is CCc1nn(CC)c(CNCCc2ccc(Cl)s2)c1Cl.
What is the InChIKey of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is XMPYKEBTUPRZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3S/c1-3-11-14(16)12(19(4-2)18-11)9-17-8-7-10-5-6-13(15)20-10/h5-6,17H,3-4,7-9H2,1-2H3.
What are the key properties of N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine?
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 332.30 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 106046742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).