(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone

C18H21N3OS — CID 90615990

IUPAC(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H21N3OS/c1-23-15-9-13-7-8-14(10-15)21(13)18(22)17-11-16(19-20-17)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3,(H,19,20)
InChIKeyNFTUHDQNSCWPOV-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.58
Rot. Bonds3

About (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone

(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 90615990) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID90615990
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCSC1CC2CCC(C1)N2C(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H21N3OS/c1-23-15-9-13-7-8-14(10-15)21(13)18(22)17-11-16(19-20-17)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3,(H,19,20)
InChIKeyNFTUHDQNSCWPOV-UHFFFAOYSA-N
XLogP3.58
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121195501
[4-(4-fluorophenyl)-1H-pyrrol-2-yl]-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90615978
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
(2-bromophenyl)-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90616060
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
(5S)-8-[3-(6-methylpyrimidin-4-yl)-1H-pyrazole-5-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 167064907
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90591551
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264279
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-quinolin-2-ylmethanone
CID 90616065
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
bis(3-phenyl-1H-pyrazol-5-yl)methanone
CID 174669259

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 90615990) is (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone is CSC1CC2CCC(C1)N2C(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is NFTUHDQNSCWPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-23-15-9-13-7-8-14(10-15)21(13)18(22)17-11-16(19-20-17)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3,(H,19,20).
What are the key properties of (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone?
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 90615990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).