(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone

C9H14N4OS — CID 61423629

IUPAC(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1[nH]ncc1C(=O)N1CCCSCC1
InChIInChI=1S/C9H14N4OS/c10-8-7(6-11-12-8)9(14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H3,10,11,12)
InChIKeyCKJHQGCLPBJLLQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.57
Rot. Bonds1

About (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone

(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 61423629) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone
PubChem CID61423629
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1[nH]ncc1C(=O)N1CCCSCC1
InChIInChI=1S/C9H14N4OS/c10-8-7(6-11-12-8)9(14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H3,10,11,12)
InChIKeyCKJHQGCLPBJLLQ-UHFFFAOYSA-N
XLogP0.57
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-amino-1H-pyrazol-4-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107224095
(5-amino-1H-pyrazol-4-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107405918
(5-amino-1H-pyrazol-4-yl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62932404
(5-amino-1H-pyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 43159521
1,4-thiazepan-4-yl(2H-triazol-4-yl)methanone
CID 78968241
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510
1-(5-amino-1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 63003991
(5-amino-1H-pyrazol-4-yl)-(4-ethylpiperidin-1-yl)methanone
CID 61421520
(5-amino-1H-pyrazol-4-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63155138
(5-amino-1H-pyrazol-4-yl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394146
(6-amino-5-chloro-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone
CID 55042155
(4-hydrazinyl-3-pyridinyl)-(1,4-thiazepan-4-yl)methanone
CID 81256301

Frequently Asked Questions

What is the IUPAC name of (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone (CID 61423629) is (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone is Nc1[nH]ncc1C(=O)N1CCCSCC1.
What is the InChIKey of (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is CKJHQGCLPBJLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c10-8-7(6-11-12-8)9(14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H3,10,11,12).
What are the key properties of (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone?
(5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 226.30 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-pyrazol-4-yl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 61423629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).