[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone

C22H25N3O3 — CID 96573273

IUPAC[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCC[C@H]3CCc3ccc(O)cc3)n[nH]2)o1
InChIInChI=1S/C22H25N3O3/c1-15-5-12-21(28-15)19-14-20(24-23-19)22(27)25-13-3-2-4-17(25)9-6-16-7-10-18(26)11-8-16/h5,7-8,10-12,14,17,26H,2-4,6,9,13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyOUQQETNGJNQRKG-KRWDZBQOSA-N
MW379.46 g/mol
LogP4.31
Rot. Bonds5

About [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone

[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone (PubChem CID 96573273) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
PubChem CID96573273
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCCC[C@H]3CCc3ccc(O)cc3)n[nH]2)o1
InChIInChI=1S/C22H25N3O3/c1-15-5-12-21(28-15)19-14-20(24-23-19)22(27)25-13-3-2-4-17(25)9-6-16-7-10-18(26)11-8-16/h5,7-8,10-12,14,17,26H,2-4,6,9,13H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyOUQQETNGJNQRKG-KRWDZBQOSA-N
XLogP4.31
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 119634590
[(2R)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 97139701
[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95752168
[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 46990595
[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 97130670
[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 70743968
(1-cyclohexyltriazol-4-yl)-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone
CID 42346388
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650968
[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 72905265
(5-methyl-1H-pyrazol-3-yl)-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
CID 70778532
[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 70774316
(4-ethyl-2-methyl-1,3-thiazol-5-yl)-[2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]methanone
CID 70757893

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone (CID 96573273) is [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCCC[C@H]3CCc3ccc(O)cc3)n[nH]2)o1.
What is the InChIKey of [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
The InChIKey is OUQQETNGJNQRKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-5-12-21(28-15)19-14-20(24-23-19)22(27)25-13-3-2-4-17(25)9-6-16-7-10-18(26)11-8-16/h5,7-8,10-12,14,17,26H,2-4,6,9,13H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone?
[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 96573273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).