[2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine

C13H20N4S — CID 97178772

IUPAC[2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine
SMILESCCCCCCn1cc(-c2nc(CN)cs2)cn1
InChIInChI=1S/C13H20N4S/c1-2-3-4-5-6-17-9-11(8-15-17)13-16-12(7-14)10-18-13/h8-10H,2-7,14H2,1H3
InChIKeyMBSZXFQIPJKRBK-UHFFFAOYSA-N
MW264.40 g/mol
LogP3.05
Rot. Bonds7

About [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine

[2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine (PubChem CID 97178772) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine.

Molecular Properties

Compound Name[2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine
PubChem CID97178772
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name[2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine
SMILESCCCCCCn1cc(-c2nc(CN)cs2)cn1
InChIInChI=1S/C13H20N4S/c1-2-3-4-5-6-17-9-11(8-15-17)13-16-12(7-14)10-18-13/h8-10H,2-7,14H2,1H3
InChIKeyMBSZXFQIPJKRBK-UHFFFAOYSA-N
XLogP3.05
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 53.05
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

4-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 115662825
1-[2-(1-propylpyrazol-4-yl)-1,3-thiazol-4-yl]ethanamine
CID 103572818
hexyl 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 87044314
[4-(4-hexyl-1,3-thiazol-2-yl)phenyl]methanamine
CID 102625963
5-(1-hexylpyrazol-4-yl)pyridin-3-ol
CID 175663665
4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole
CID 141353675
1-decylpyrazole-4-sulfonamide
CID 81340467
2-(1-ethylpyrazol-4-yl)-1,3-thiazole-4-carbaldehyde
CID 103570317
1,4-dipentylpyrazole
CID 70562897
5-(1-butylpyrazol-4-yl)naphthalen-1-amine
CID 172677743
2-(1-pentylpyrazol-4-yl)oxyethanamine
CID 164576517
N-(2-hydroxyethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 78887275

Frequently Asked Questions

What is the IUPAC name of [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine?
The IUPAC name of [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine (CID 97178772) is [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine.
What is the SMILES notation for [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine?
The canonical SMILES for [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine is CCCCCCn1cc(-c2nc(CN)cs2)cn1.
What is the InChIKey of [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine?
The InChIKey is MBSZXFQIPJKRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-2-3-4-5-6-17-9-11(8-15-17)13-16-12(7-14)10-18-13/h8-10H,2-7,14H2,1H3.
What are the key properties of [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine?
[2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine has a molecular weight of 264.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hexylpyrazol-4-yl)-1,3-thiazol-4-yl]methanamine is sourced from PubChem (CID 97178772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).