[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone

C14H16F3N3O3S — CID 70709951

IUPAC[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCOCC(CO)C3)sc21
InChIInChI=1S/C14H16F3N3O3S/c1-19-13-9(11(18-19)14(15,16)17)4-10(24-13)12(22)20-2-3-23-7-8(5-20)6-21/h4,8,21H,2-3,5-7H2,1H3
InChIKeyKBLLMDQLAWZWCA-UHFFFAOYSA-N
MW363.36 g/mol
LogP1.73
Rot. Bonds2

About [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone

[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 70709951) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID70709951
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCOCC(CO)C3)sc21
InChIInChI=1S/C14H16F3N3O3S/c1-19-13-9(11(18-19)14(15,16)17)4-10(24-13)12(22)20-2-3-23-7-8(5-20)6-21/h4,8,21H,2-3,5-7H2,1H3
InChIKeyKBLLMDQLAWZWCA-UHFFFAOYSA-N
XLogP1.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-methylpiperidin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096522
2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid
CID 95880607
2-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50978941
[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 29097028
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096823
[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 19616975
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097491
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096822
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097578
1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 44821658
1-methyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29096851
[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 70785207

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 70709951) is [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCOCC(CO)C3)sc21.
What is the InChIKey of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is KBLLMDQLAWZWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-19-13-9(11(18-19)14(15,16)17)4-10(24-13)12(22)20-2-3-23-7-8(5-20)6-21/h4,8,21H,2-3,5-7H2,1H3.
What are the key properties of [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 363.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 70709951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).