1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one

C12H19N3OS — CID 138014042

IUPAC1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2ccn[nH]2)CCS1
InChIInChI=1S/C12H19N3OS/c1-10-5-7-15(8-9-17-10)12(16)3-2-11-4-6-13-14-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,13,14)
InChIKeyKYEFDECSUDPSJB-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.70
Rot. Bonds3

About 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one

1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one (PubChem CID 138014042) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one
PubChem CID138014042
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one
SMILESCC1CCN(C(=O)CCc2ccn[nH]2)CCS1
InChIInChI=1S/C12H19N3OS/c1-10-5-7-15(8-9-17-10)12(16)3-2-11-4-6-13-14-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,13,14)
InChIKeyKYEFDECSUDPSJB-UHFFFAOYSA-N
XLogP1.70
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 79139214
1-(4-methylpiperazin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 84579292
3-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982759
3-(1H-pyrazol-5-yl)propanoic acid;hydrobromide
CID 175345589
3-cyclopropyl-3-hydroxy-1-(7-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 138014011
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90631353
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 80706631
1-acetyl-N-(1H-pyrazol-5-ylmethyl)piperidine-4-carboxamide
CID 60976301
1-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124955122
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
1-(3-aminopiperidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 112530943
1-(4-amino-3-methylpiperidin-1-yl)-3-pyridin-4-ylpropan-1-one
CID 81487357

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one?
The IUPAC name of 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one (CID 138014042) is 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one?
The canonical SMILES for 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one is CC1CCN(C(=O)CCc2ccn[nH]2)CCS1.
What is the InChIKey of 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one?
The InChIKey is KYEFDECSUDPSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-10-5-7-15(8-9-17-10)12(16)3-2-11-4-6-13-14-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,13,14).
What are the key properties of 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one?
1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one has a molecular weight of 253.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-1,4-thiazepan-4-yl)-3-(1H-pyrazol-5-yl)propan-1-one is sourced from PubChem (CID 138014042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).