N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine

C13H19N3S — CID 107557782

IUPACN-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
SMILESCc1cnn(Cc2ccc(CNC(C)C)s2)c1
InChIInChI=1S/C13H19N3S/c1-10(2)14-7-12-4-5-13(17-12)9-16-8-11(3)6-15-16/h4-6,8,10,14H,7,9H2,1-3H3
InChIKeyVVWDZBIKBQVGPV-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.80
Rot. Bonds5

About N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine

N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine (PubChem CID 107557782) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
PubChem CID107557782
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine
SMILESCc1cnn(Cc2ccc(CNC(C)C)s2)c1
InChIInChI=1S/C13H19N3S/c1-10(2)14-7-12-4-5-13(17-12)9-16-8-11(3)6-15-16/h4-6,8,10,14H,7,9H2,1-3H3
InChIKeyVVWDZBIKBQVGPV-UHFFFAOYSA-N
XLogP2.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine (CID 107557782) is N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine is Cc1cnn(Cc2ccc(CNC(C)C)s2)c1.
What is the InChIKey of N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine?
The InChIKey is VVWDZBIKBQVGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-10(2)14-7-12-4-5-13(17-12)9-16-8-11(3)6-15-16/h4-6,8,10,14H,7,9H2,1-3H3.
What are the key properties of N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine?
N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine has a molecular weight of 249.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-methylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 107557782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).