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

C27H35N3O4 — CID 98631039

IUPAC(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@@H](O)COC)C[C@@H]1CCCO1
InChIInChI=1S/C27H35N3O4/c1-3-26-25(19-29(17-22(31)20-32-2)18-24-15-10-16-33-24)27(34-23-13-8-5-9-14-23)30(28-26)21-11-6-4-7-12-21/h4-9,11-14,22,24,31H,3,10,15-20H2,1-2H3/t22-,24+/m1/s1
InChIKeyRRRBXZYWRFBZCO-VWNXMTODSA-N
MW465.59 g/mol
LogP4.22
Rot. Bonds12

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

(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol (PubChem CID 98631039) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol
PubChem CID98631039
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@@H](O)COC)C[C@@H]1CCCO1
InChIInChI=1S/C27H35N3O4/c1-3-26-25(19-29(17-22(31)20-32-2)18-24-15-10-16-33-24)27(34-23-13-8-5-9-14-23)30(28-26)21-11-6-4-7-12-21/h4-9,11-14,22,24,31H,3,10,15-20H2,1-2H3/t22-,24+/m1/s1
InChIKeyRRRBXZYWRFBZCO-VWNXMTODSA-N
XLogP4.22
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93222761
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93217719
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 46025702
(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
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-methoxypropan-2-ol
CID 46031933
(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-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol
CID 93218323
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93135841
(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
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135855
(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 (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol?
The IUPAC name of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol (CID 98631039) is (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(C[C@@H](O)COC)C[C@@H]1CCCO1.
What is the InChIKey of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol?
The InChIKey is RRRBXZYWRFBZCO-VWNXMTODSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-3-26-25(19-29(17-22(31)20-32-2)18-24-15-10-16-33-24)27(34-23-13-8-5-9-14-23)30(28-26)21-11-6-4-7-12-21/h4-9,11-14,22,24,31H,3,10,15-20H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol?
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol has a molecular weight of 465.59 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol is sourced from PubChem (CID 98631039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).