2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide

C13H15IN4O — CID 116694055

IUPAC2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide
SMILESNC(=O)C(N)(CCn1cc(I)cn1)c1ccccc1
InChIInChI=1S/C13H15IN4O/c14-11-8-17-18(9-11)7-6-13(16,12(15)19)10-4-2-1-3-5-10/h1-5,8-9H,6-7,16H2,(H2,15,19)
InChIKeyMPTNTMZYTFDBAH-UHFFFAOYSA-N
MW370.19 g/mol
LogP1.22
Rot. Bonds5

About 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide

2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide (PubChem CID 116694055) has the molecular formula C13H15IN4O and a molecular weight of 370.19 g/mol. Its IUPAC name is 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide.

Molecular Properties

Compound Name2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide
PubChem CID116694055
Molecular FormulaC13H15IN4O
Molecular Weight370.19 g/mol
Exact Mass370.03
IUPAC Name2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide
SMILESNC(=O)C(N)(CCn1cc(I)cn1)c1ccccc1
InChIInChI=1S/C13H15IN4O/c14-11-8-17-18(9-11)7-6-13(16,12(15)19)10-4-2-1-3-5-10/h1-5,8-9H,6-7,16H2,(H2,15,19)
InChIKeyMPTNTMZYTFDBAH-UHFFFAOYSA-N
XLogP1.22
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide?
The IUPAC name of 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide (CID 116694055) is 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide.
What is the SMILES notation for 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide?
The canonical SMILES for 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide is NC(=O)C(N)(CCn1cc(I)cn1)c1ccccc1.
What is the InChIKey of 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide?
The InChIKey is MPTNTMZYTFDBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4O/c14-11-8-17-18(9-11)7-6-13(16,12(15)19)10-4-2-1-3-5-10/h1-5,8-9H,6-7,16H2,(H2,15,19).
What are the key properties of 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide?
2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide has a molecular weight of 370.19 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-iodopyrazol-1-yl)-2-phenylbutanamide is sourced from PubChem (CID 116694055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).