(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

C14H20N2OS — CID 171944048

IUPAC(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCCn1cc(C(=O)C2CC3CCC(C2)S3)cn1
InChIInChI=1S/C14H20N2OS/c1-2-5-16-9-11(8-15-16)14(17)10-6-12-3-4-13(7-10)18-12/h8-10,12-13H,2-7H2,1H3
InChIKeyXVIJMSZDTLRITQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.15
Rot. Bonds4

About (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171944048) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171944048
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESCCCn1cc(C(=O)C2CC3CCC(C2)S3)cn1
InChIInChI=1S/C14H20N2OS/c1-2-5-16-9-11(8-15-16)14(17)10-6-12-3-4-13(7-10)18-12/h8-10,12-13H,2-7H2,1H3
InChIKeyXVIJMSZDTLRITQ-UHFFFAOYSA-N
XLogP3.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminocyclopentyl)-(1-propylpyrazol-4-yl)methanone
CID 116587054
(1-propan-2-ylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944073
(4-butylcyclohexyl)-(1-propylpyrazol-4-yl)methanone
CID 114963777
9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944044
4-[(1-propylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120524563
cyclooctyl-(1-ethylpyrazol-4-yl)methanone
CID 80602225
(1-ethylpyrazol-4-yl)-(thiolan-3-yl)methanone
CID 105083220
(1-ethylpyrazol-4-yl)-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171950694
3,4-dihydro-2H-chromen-4-yl-(1-propylpyrazol-4-yl)methanone
CID 65408926
2-methyl-1-(1-propylpyrazol-4-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 79055851
(1-hydroxy-4-methylcyclohexyl)-(1-propylpyrazol-4-yl)methanone
CID 103450707
2-methyl-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 103446366

Frequently Asked Questions

What is the IUPAC name of (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171944048) is (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is CCCn1cc(C(=O)C2CC3CCC(C2)S3)cn1.
What is the InChIKey of (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is XVIJMSZDTLRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-2-5-16-9-11(8-15-16)14(17)10-6-12-3-4-13(7-10)18-12/h8-10,12-13H,2-7H2,1H3.
What are the key properties of (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
(1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 264.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpyrazol-4-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171944048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).