N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

C13H16N6S — CID 56781265

IUPACN-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESCn1cc(-c2nc(CNCCn3cccn3)cs2)cn1
InChIInChI=1S/C13H16N6S/c1-18-9-11(7-16-18)13-17-12(10-20-13)8-14-4-6-19-5-2-3-15-19/h2-3,5,7,9-10,14H,4,6,8H2,1H3
InChIKeyZDVKOKKVNMSLEQ-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.53
Rot. Bonds6

About N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine (PubChem CID 56781265) has the molecular formula C13H16N6S and a molecular weight of 288.38 g/mol. Its IUPAC name is N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
PubChem CID56781265
Molecular FormulaC13H16N6S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC NameN-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESCn1cc(-c2nc(CNCCn3cccn3)cs2)cn1
InChIInChI=1S/C13H16N6S/c1-18-9-11(7-16-18)13-17-12(10-20-13)8-14-4-6-19-5-2-3-15-19/h2-3,5,7,9-10,14H,4,6,8H2,1H3
InChIKeyZDVKOKKVNMSLEQ-UHFFFAOYSA-N
XLogP1.53
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine (CID 56781265) is N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine is Cn1cc(-c2nc(CNCCn3cccn3)cs2)cn1.
What is the InChIKey of N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is ZDVKOKKVNMSLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S/c1-18-9-11(7-16-18)13-17-12(10-20-13)8-14-4-6-19-5-2-3-15-19/h2-3,5,7,9-10,14H,4,6,8H2,1H3.
What are the key properties of N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 288.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 56781265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).