N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine

C12H18N4S — CID 114557194

IUPACN-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2ccnn2CC)n1
InChIInChI=1S/C12H18N4S/c1-3-6-13-8-10-9-17-12(15-10)11-5-7-14-16(11)4-2/h5,7,9,13H,3-4,6,8H2,1-2H3
InChIKeyHNRHVUNNELGIRQ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.53
Rot. Bonds6

About N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine

N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 114557194) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID114557194
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC NameN-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1csc(-c2ccnn2CC)n1
InChIInChI=1S/C12H18N4S/c1-3-6-13-8-10-9-17-12(15-10)11-5-7-14-16(11)4-2/h5,7,9,13H,3-4,6,8H2,1-2H3
InChIKeyHNRHVUNNELGIRQ-UHFFFAOYSA-N
XLogP2.53
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 54979038
N-[[2-(2,3-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280692
N-[[3-(2-ethylpyrazol-3-yl)-4-methylphenyl]methyl]propan-1-amine
CID 105408843
N-[[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280310
N-[[2-(5-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 62388775
N-[[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 81278164
N-[[2-(3-tert-butyl-1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 83090252
N-[[2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 82515435
N-[[2-(3-propan-2-yloxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 61280499
N-[[2-(2-methylquinolin-6-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 105379277
N-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 60671972
N-[[2-(2-methylcyclopropyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 65420434

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 114557194) is N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine is CCCNCc1csc(-c2ccnn2CC)n1.
What is the InChIKey of N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is HNRHVUNNELGIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-6-13-8-10-9-17-12(15-10)11-5-7-14-16(11)4-2/h5,7,9,13H,3-4,6,8H2,1-2H3.
What are the key properties of N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 250.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-ethylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 114557194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).