4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide

C12H16N4OS — CID 60863763

IUPAC4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
SMILESNC(=O)CCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H16N4OS/c13-11(17)4-1-5-14-7-9-8-15-16-12(9)10-3-2-6-18-10/h2-3,6,8,14H,1,4-5,7H2,(H2,13,17)(H,15,16)
InChIKeyMXQJGGMUXKEJGR-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.49
Rot. Bonds7

About 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide

4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide (PubChem CID 60863763) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide.

Molecular Properties

Compound Name4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
PubChem CID60863763
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
SMILESNC(=O)CCCNCc1cn[nH]c1-c1cccs1
InChIInChI=1S/C12H16N4OS/c13-11(17)4-1-5-14-7-9-8-15-16-12(9)10-3-2-6-18-10/h2-3,6,8,14H,1,4-5,7H2,(H2,13,17)(H,15,16)
InChIKeyMXQJGGMUXKEJGR-UHFFFAOYSA-N
XLogP1.49
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide?
The IUPAC name of 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide (CID 60863763) is 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide.
What is the SMILES notation for 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide?
The canonical SMILES for 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide is NC(=O)CCCNCc1cn[nH]c1-c1cccs1.
What is the InChIKey of 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide?
The InChIKey is MXQJGGMUXKEJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c13-11(17)4-1-5-14-7-9-8-15-16-12(9)10-3-2-6-18-10/h2-3,6,8,14H,1,4-5,7H2,(H2,13,17)(H,15,16).
What are the key properties of 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide?
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide has a molecular weight of 264.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide is sourced from PubChem (CID 60863763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).