[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone

C19H23N3O3 — CID 165425875

IUPAC[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1cc(-c2ccc(O)cc2)n[nH]1
InChIInChI=1S/C19H23N3O3/c1-2-19(11-23)10-13-5-8-17(19)22(13)18(25)16-9-15(20-21-16)12-3-6-14(24)7-4-12/h3-4,6-7,9,13,17,23-24H,2,5,8,10-11H2,1H3,(H,20,21)/t13-,17+,19-/m1/s1
InChIKeyINXPNZZNRXSZFM-XVGQJIODSA-N
MW341.41 g/mol
LogP2.55
Rot. Bonds4

About [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone

[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 165425875) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID165425875
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1cc(-c2ccc(O)cc2)n[nH]1
InChIInChI=1S/C19H23N3O3/c1-2-19(11-23)10-13-5-8-17(19)22(13)18(25)16-9-15(20-21-16)12-3-6-14(24)7-4-12/h3-4,6-7,9,13,17,23-24H,2,5,8,10-11H2,1H3,(H,20,21)/t13-,17+,19-/m1/s1
InChIKeyINXPNZZNRXSZFM-XVGQJIODSA-N
XLogP2.55
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone with MolForge

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Related Compounds

(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045990
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90615990
[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone
CID 136917830
1-[(1R,2R,4S)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 146046139
N-[(3S)-1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 136803178
N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 136696811
5-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 164698698
(3-ethoxypiperidin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 47911164
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434218
[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 136883827

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone (CID 165425875) is [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2C(=O)c1cc(-c2ccc(O)cc2)n[nH]1.
What is the InChIKey of [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is INXPNZZNRXSZFM-XVGQJIODSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-19(11-23)10-13-5-8-17(19)22(13)18(25)16-9-15(20-21-16)12-3-6-14(24)7-4-12/h3-4,6-7,9,13,17,23-24H,2,5,8,10-11H2,1H3,(H,20,21)/t13-,17+,19-/m1/s1.
What are the key properties of [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone?
[(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 341.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-ethyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 165425875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).