(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

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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).