(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol

C28H38FN3O3 — CID 93224498

IUPAC(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(CC(C)C)C[C@@H](O)COC(C)C
InChIInChI=1S/C28H38FN3O3/c1-6-26-24(18-31(16-20(2)3)17-23(33)19-34-21(4)5)28(35-27-15-11-10-14-25(27)29)32(30-26)22-12-8-7-9-13-22/h7-15,20-21,23,33H,6,16-19H2,1-5H3/t23-/m1/s1
InChIKeyNMUOLNXRZOQJGZ-HSZRJFAPSA-N
MW483.63 g/mol
LogP5.61
Rot. Bonds13

About (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol

(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93224498) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
PubChem CID93224498
Molecular FormulaC28H38FN3O3
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Name(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(CC(C)C)C[C@@H](O)COC(C)C
InChIInChI=1S/C28H38FN3O3/c1-6-26-24(18-31(16-20(2)3)17-23(33)19-34-21(4)5)28(35-27-15-11-10-14-25(27)29)32(30-26)22-12-8-7-9-13-22/h7-15,20-21,23,33H,6,16-19H2,1-5H3/t23-/m1/s1
InChIKeyNMUOLNXRZOQJGZ-HSZRJFAPSA-N
XLogP5.61
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 42844296
1-ethoxy-3-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 46029431
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 93224515
(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230371
(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217781
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 93230219
(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93224472
1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 42843080
(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-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93224413
1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46031754

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol (CID 93224498) is (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(CC(C)C)C[C@@H](O)COC(C)C.
What is the InChIKey of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is NMUOLNXRZOQJGZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H38FN3O3/c1-6-26-24(18-31(16-20(2)3)17-23(33)19-34-21(4)5)28(35-27-15-11-10-14-25(27)29)32(30-26)22-12-8-7-9-13-22/h7-15,20-21,23,33H,6,16-19H2,1-5H3/t23-/m1/s1.
What are the key properties of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol?
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 483.63 g/mol, XLogP of 5.61, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93224498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).