[4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol

C20H29N3O2 — CID 56901167

IUPAC[4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol
SMILESCCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2ccc(CO)cc2)O1
InChIInChI=1S/C20H29N3O2/c1-3-23(13-18-11-21-22(2)12-18)14-20-9-8-19(25-20)10-16-4-6-17(15-24)7-5-16/h4-7,11-12,19-20,24H,3,8-10,13-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyOATJMAQIXXJYMQ-VQTJNVASSA-N
MW343.47 g/mol
LogP2.52
Rot. Bonds8

About [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol

[4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol (PubChem CID 56901167) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol
PubChem CID56901167
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name[4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol
SMILESCCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2ccc(CO)cc2)O1
InChIInChI=1S/C20H29N3O2/c1-3-23(13-18-11-21-22(2)12-18)14-20-9-8-19(25-20)10-16-4-6-17(15-24)7-5-16/h4-7,11-12,19-20,24H,3,8-10,13-15H2,1-2H3/t19-,20+/m0/s1
InChIKeyOATJMAQIXXJYMQ-VQTJNVASSA-N
XLogP2.52
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol (CID 56901167) is [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol is CCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2ccc(CO)cc2)O1.
What is the InChIKey of [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol?
The InChIKey is OATJMAQIXXJYMQ-VQTJNVASSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-3-23(13-18-11-21-22(2)12-18)14-20-9-8-19(25-20)10-16-4-6-17(15-24)7-5-16/h4-7,11-12,19-20,24H,3,8-10,13-15H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol?
[4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol has a molecular weight of 343.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol is sourced from PubChem (CID 56901167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).