5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

C13H16N4S — CID 63751809

IUPAC5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCCN(Cc1cccs1)c1c(C#N)c(C)nn1C
InChIInChI=1S/C13H16N4S/c1-4-17(9-11-6-5-7-18-11)13-12(8-14)10(2)15-16(13)3/h5-7H,4,9H2,1-3H3
InChIKeyLPSWYRKKPCWMQL-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.69
Rot. Bonds4

About 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile

5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63751809) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63751809
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
SMILESCCN(Cc1cccs1)c1c(C#N)c(C)nn1C
InChIInChI=1S/C13H16N4S/c1-4-17(9-11-6-5-7-18-11)13-12(8-14)10(2)15-16(13)3/h5-7H,4,9H2,1-3H3
InChIKeyLPSWYRKKPCWMQL-UHFFFAOYSA-N
XLogP2.69
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile (CID 63751809) is 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is CCN(Cc1cccs1)c1c(C#N)c(C)nn1C.
What is the InChIKey of 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is LPSWYRKKPCWMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-4-17(9-11-6-5-7-18-11)13-12(8-14)10(2)15-16(13)3/h5-7H,4,9H2,1-3H3.
What are the key properties of 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile?
5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 260.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(thiophen-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63751809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).