(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C19H25N3O3 — CID 164698709

IUPAC(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESO[C@H]1CCOC2(CCN(Cc3cnn(-c4ccccc4)c3)CC2)[C@H]1O
InChIInChI=1S/C19H25N3O3/c23-17-6-11-25-19(18(17)24)7-9-21(10-8-19)13-15-12-20-22(14-15)16-4-2-1-3-5-16/h1-5,12,14,17-18,23-24H,6-11,13H2/t17-,18-/m0/s1
InChIKeyBMIOZUMBRQKYMX-ROUUACIJSA-N
MW343.43 g/mol
LogP1.35
Rot. Bonds3

About (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 164698709) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID164698709
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESO[C@H]1CCOC2(CCN(Cc3cnn(-c4ccccc4)c3)CC2)[C@H]1O
InChIInChI=1S/C19H25N3O3/c23-17-6-11-25-19(18(17)24)7-9-21(10-8-19)13-15-12-20-22(14-15)16-4-2-1-3-5-16/h1-5,12,14,17-18,23-24H,6-11,13H2/t17-,18-/m0/s1
InChIKeyBMIOZUMBRQKYMX-ROUUACIJSA-N
XLogP1.35
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-9-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97186663
N-methyl-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119923189
1-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56902810
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
3-[methyl-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]amino]propan-1-ol
CID 111381422
2-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648302
(2R)-N-(3-phenylpropyl)-6-[(1-phenylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42245962
N-(cyclopropylmethyl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-amine;hydrochloride
CID 119926338
(4S,5S)-9-[(4-fluoro-3-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 164691850
1-methyl-4-[[1-(4-phenylphenyl)pyrazol-4-yl]methyl]piperazine
CID 126605115
methyl 4-[[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzoate
CID 164690954
(4-fluorophenyl)-[1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 110170343

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 164698709) is (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is O[C@H]1CCOC2(CCN(Cc3cnn(-c4ccccc4)c3)CC2)[C@H]1O.
What is the InChIKey of (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is BMIOZUMBRQKYMX-ROUUACIJSA-N. The full InChI is InChI=1S/C19H25N3O3/c23-17-6-11-25-19(18(17)24)7-9-21(10-8-19)13-15-12-20-22(14-15)16-4-2-1-3-5-16/h1-5,12,14,17-18,23-24H,6-11,13H2/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 343.43 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-[(1-phenylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 164698709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).