N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine

C11H16N4S — CID 112644558

IUPACN-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cncs2)nc1C
InChIInChI=1S/C11H16N4S/c1-3-12-4-10-6-15(14-9(10)2)7-11-5-13-8-16-11/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyOECIMTVKMQRKPJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.81
Rot. Bonds5

About N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine

N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine (PubChem CID 112644558) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine
PubChem CID112644558
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC NameN-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cncs2)nc1C
InChIInChI=1S/C11H16N4S/c1-3-12-4-10-6-15(14-9(10)2)7-11-5-13-8-16-11/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyOECIMTVKMQRKPJ-UHFFFAOYSA-N
XLogP1.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine (CID 112644558) is N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2cncs2)nc1C.
What is the InChIKey of N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine?
The InChIKey is OECIMTVKMQRKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-3-12-4-10-6-15(14-9(10)2)7-11-5-13-8-16-11/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine?
N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine has a molecular weight of 236.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-1-(1,3-thiazol-5-ylmethyl)pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 112644558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).