(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C15H15N3OS — CID 122160489

IUPAC(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CC2CC1CS2
InChIInChI=1S/C15H15N3OS/c19-15(17-9-14-8-13(17)10-20-14)11-3-1-4-12(7-11)18-6-2-5-16-18/h1-7,13-14H,8-10H2
InChIKeySOQBRPSZAHSSBK-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.20
Rot. Bonds2

About (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122160489) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122160489
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESO=C(c1cccc(-n2cccn2)c1)N1CC2CC1CS2
InChIInChI=1S/C15H15N3OS/c19-15(17-9-14-8-13(17)10-20-14)11-3-1-4-12(7-11)18-6-2-5-16-18/h1-7,13-14H,8-10H2
InChIKeySOQBRPSZAHSSBK-UHFFFAOYSA-N
XLogP2.20
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-3-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122270184
2H-benzotriazol-5-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 126851315
(3-methoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272689
pyridin-4-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122160424
(4-pyrrol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272632
(2S,4S)-4-amino-N-propan-2-yl-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxamide
CID 56712494
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
(3R)-1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 129350524
1-(3-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 126768644
(3-pyrazol-1-ylphenyl)-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 70764717
(3R)-1-(3-pyrazol-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 124576728
(4,4-difluoropiperidin-1-yl)-(3-pyrazol-1-ylphenyl)methanone
CID 139027277

Frequently Asked Questions

What is the IUPAC name of (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122160489) is (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is O=C(c1cccc(-n2cccn2)c1)N1CC2CC1CS2.
What is the InChIKey of (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is SOQBRPSZAHSSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c19-15(17-9-14-8-13(17)10-20-14)11-3-1-4-12(7-11)18-6-2-5-16-18/h1-7,13-14H,8-10H2.
What are the key properties of (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 285.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrazol-1-ylphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122160489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).