1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol

C27H36FN3O3 — CID 46028273

IUPAC1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
SMILESCCCCC(O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(F)c1
InChIInChI=1S/C27H36FN3O3/c1-4-6-14-23(32)19-30(16-17-33-3)20-25-26(5-2)29-31(22-12-8-7-9-13-22)27(25)34-24-15-10-11-21(28)18-24/h7-13,15,18,23,32H,4-6,14,16-17,19-20H2,1-3H3
InChIKeySOSGESIJRXTYQJ-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.37
Rot. Bonds14

About 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol

1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol (PubChem CID 46028273) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol.

Molecular Properties

Compound Name1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
PubChem CID46028273
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
SMILESCCCCC(O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(F)c1
InChIInChI=1S/C27H36FN3O3/c1-4-6-14-23(32)19-30(16-17-33-3)20-25-26(5-2)29-31(22-12-8-7-9-13-22)27(25)34-24-15-10-11-21(28)18-24/h7-13,15,18,23,32H,4-6,14,16-17,19-20H2,1-3H3
InChIKeySOSGESIJRXTYQJ-UHFFFAOYSA-N
XLogP5.37
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 46028267
1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 46025753
(2R)-1-ethoxy-3-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93217572
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217696
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93230644
(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93217743
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93230649
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230659
(2R)-1-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218014
(2S)-1-[[3-ethyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93217739
(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 93222881
N-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 71956977

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol?
The IUPAC name of 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol (CID 46028273) is 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol.
What is the SMILES notation for 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol?
The canonical SMILES for 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol is CCCCC(O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1cccc(F)c1.
What is the InChIKey of 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol?
The InChIKey is SOSGESIJRXTYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-4-6-14-23(32)19-30(16-17-33-3)20-25-26(5-2)29-31(22-12-8-7-9-13-22)27(25)34-24-15-10-11-21(28)18-24/h7-13,15,18,23,32H,4-6,14,16-17,19-20H2,1-3H3.
What are the key properties of 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol?
1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol has a molecular weight of 469.60 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol is sourced from PubChem (CID 46028273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).