2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide

C13H15N5O2S — CID 110017138

IUPAC2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESN#Cc1csc(CNc2cnn(CC(=O)NCCO)c2)c1
InChIInChI=1S/C13H15N5O2S/c14-4-10-3-12(21-9-10)6-16-11-5-17-18(7-11)8-13(20)15-1-2-19/h3,5,7,9,16,19H,1-2,6,8H2,(H,15,20)
InChIKeyBBVLLUGSUTYXPJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.54
Rot. Bonds7

About 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide

2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 110017138) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID110017138
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESN#Cc1csc(CNc2cnn(CC(=O)NCCO)c2)c1
InChIInChI=1S/C13H15N5O2S/c14-4-10-3-12(21-9-10)6-16-11-5-17-18(7-11)8-13(20)15-1-2-19/h3,5,7,9,16,19H,1-2,6,8H2,(H,15,20)
InChIKeyBBVLLUGSUTYXPJ-UHFFFAOYSA-N
XLogP0.54
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide (CID 110017138) is 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide is N#Cc1csc(CNc2cnn(CC(=O)NCCO)c2)c1.
What is the InChIKey of 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is BBVLLUGSUTYXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c14-4-10-3-12(21-9-10)6-16-11-5-17-18(7-11)8-13(20)15-1-2-19/h3,5,7,9,16,19H,1-2,6,8H2,(H,15,20).
What are the key properties of 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide?
2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 305.36 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanothiophen-2-yl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 110017138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).