(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol

C30H41N3O4 — CID 93222761

IUPAC(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
SMILESCCCCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C30H41N3O4/c1-3-5-18-35-23-25(34)20-32(21-27-17-12-19-36-27)22-28-29(4-2)31-33(24-13-8-6-9-14-24)30(28)37-26-15-10-7-11-16-26/h6-11,13-16,25,27,34H,3-5,12,17-23H2,1-2H3/t25-,27-/m0/s1
InChIKeyPSLGIHCJIOLPNM-BDYUSTAISA-N
MW507.68 g/mol
LogP5.39
Rot. Bonds15

About (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol

(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol (PubChem CID 93222761) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
PubChem CID93222761
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
SMILESCCCCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1
InChIInChI=1S/C30H41N3O4/c1-3-5-18-35-23-25(34)20-32(21-27-17-12-19-36-27)22-28-29(4-2)31-33(24-13-8-6-9-14-24)30(28)37-26-15-10-7-11-16-26/h6-11,13-16,25,27,34H,3-5,12,17-23H2,1-2H3/t25-,27-/m0/s1
InChIKeyPSLGIHCJIOLPNM-BDYUSTAISA-N
XLogP5.39
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 98631039
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 46025702
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93217719
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93217838
(2S)-1-butoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93223025
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 93217784
(2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224397
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]hexan-2-ol
CID 129421167
(2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93222939
1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol
CID 46029339
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol
CID 93218323
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 129421360

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol (CID 93222761) is (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol is CCCCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C[C@@H]1CCCO1.
What is the InChIKey of (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?
The InChIKey is PSLGIHCJIOLPNM-BDYUSTAISA-N. The full InChI is InChI=1S/C30H41N3O4/c1-3-5-18-35-23-25(34)20-32(21-27-17-12-19-36-27)22-28-29(4-2)31-33(24-13-8-6-9-14-24)30(28)37-26-15-10-7-11-16-26/h6-11,13-16,25,27,34H,3-5,12,17-23H2,1-2H3/t25-,27-/m0/s1.
What are the key properties of (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?
(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol has a molecular weight of 507.68 g/mol, XLogP of 5.39, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 93222761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).