(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C20H24ClN3O3 — CID 155917874

IUPAC(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCn1cc(Cl)c(C(=O)N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)n1
InChIInChI=1S/C20H24ClN3O3/c1-23-13-16(21)18(22-23)19(26)24-9-7-20(8-10-24)12-15(25)11-17(27-20)14-5-3-2-4-6-14/h2-6,13,15,17,25H,7-12H2,1H3/t15-,17+/m0/s1
InChIKeyUMAQBAQPDQXMCW-DOTOQJQBSA-N
MW389.88 g/mol
LogP2.96
Rot. Bonds2

About (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 155917874) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID155917874
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESCn1cc(Cl)c(C(=O)N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)n1
InChIInChI=1S/C20H24ClN3O3/c1-23-13-16(21)18(22-23)19(26)24-9-7-20(8-10-24)12-15(25)11-17(27-20)14-5-3-2-4-6-14/h2-6,13,15,17,25H,7-12H2,1H3/t15-,17+/m0/s1
InChIKeyUMAQBAQPDQXMCW-DOTOQJQBSA-N
XLogP2.96
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 154566554
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 154816564
(4-hydroxy-1-methylpiperidin-4-yl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154821214
1,3-benzodioxol-5-yl-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154567466
(4-fluoro-2-hydroxyphenyl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154566636
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 154824012
3-(3,5-dimethylpyrazol-1-yl)-1-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 154563709
[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 154820100
(3-fluoro-4-hydroxyphenyl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154818101
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 154564757
[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
CID 110136156
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 126741052

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 155917874) is (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is Cn1cc(Cl)c(C(=O)N2CCC3(CC2)C[C@@H](O)C[C@H](c2ccccc2)O3)n1.
What is the InChIKey of (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is UMAQBAQPDQXMCW-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-23-13-16(21)18(22-23)19(26)24-9-7-20(8-10-24)12-15(25)11-17(27-20)14-5-3-2-4-6-14/h2-6,13,15,17,25H,7-12H2,1H3/t15-,17+/m0/s1.
What are the key properties of (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 389.88 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 155917874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).