2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C19H31N3O3 — CID 164641907

IUPAC2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCc1nn(C(C)C)c(C)c1CC(=O)N1CCC2(CC1)C[C@@H](O)CCO2
InChIInChI=1S/C19H31N3O3/c1-13(2)22-15(4)17(14(3)20-22)11-18(24)21-8-6-19(7-9-21)12-16(23)5-10-25-19/h13,16,23H,5-12H2,1-4H3/t16-/m0/s1
InChIKeyYFAPZSMTOMQTJS-INIZCTEOSA-N
MW349.48 g/mol
LogP2.16
Rot. Bonds3

About 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 164641907) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID164641907
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCc1nn(C(C)C)c(C)c1CC(=O)N1CCC2(CC1)C[C@@H](O)CCO2
InChIInChI=1S/C19H31N3O3/c1-13(2)22-15(4)17(14(3)20-22)11-18(24)21-8-6-19(7-9-21)12-16(23)5-10-25-19/h13,16,23H,5-12H2,1-4H3/t16-/m0/s1
InChIKeyYFAPZSMTOMQTJS-INIZCTEOSA-N
XLogP2.16
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 164641907) is 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is Cc1nn(C(C)C)c(C)c1CC(=O)N1CCC2(CC1)C[C@@H](O)CCO2.
What is the InChIKey of 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is YFAPZSMTOMQTJS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-13(2)22-15(4)17(14(3)20-22)11-18(24)21-8-6-19(7-9-21)12-16(23)5-10-25-19/h13,16,23H,5-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 349.48 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-[(4S)-4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 164641907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).