1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol

C26H29N3O3 — CID 46029413

IUPAC1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(Cc1ccco1)CC(C)O
InChIInChI=1S/C26H29N3O3/c1-3-25-24(19-28(17-20(2)30)18-23-15-10-16-31-23)26(32-22-13-8-5-9-14-22)29(27-25)21-11-6-4-7-12-21/h4-16,20,30H,3,17-19H2,1-2H3
InChIKeyLRRXJKOFCAANLZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.20
Rot. Bonds10

About 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol

1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol (PubChem CID 46029413) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
PubChem CID46029413
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(Cc1ccco1)CC(C)O
InChIInChI=1S/C26H29N3O3/c1-3-25-24(19-28(17-20(2)30)18-23-15-10-16-31-23)26(32-22-13-8-5-9-14-22)29(27-25)21-11-6-4-7-12-21/h4-16,20,30H,3,17-19H2,1-2H3
InChIKeyLRRXJKOFCAANLZ-UHFFFAOYSA-N
XLogP5.20
TPSA63.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 46026649
(2R)-1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol
CID 93224496
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]hex-5-en-2-ol
CID 93224488
(2S)-1-[[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]methyl-(furan-2-ylmethyl)amino]butan-2-ol
CID 93217867
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93224493
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 93224361
1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46026653
(2R)-1-butoxy-3-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 93223026
(2R)-1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 93220013
(2S)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218387
(2R)-1-[furan-2-ylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218389
(2S)-1-[furan-2-ylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220021

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol?
The IUPAC name of 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol (CID 46029413) is 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol.
What is the SMILES notation for 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol?
The canonical SMILES for 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2)c1CN(Cc1ccco1)CC(C)O.
What is the InChIKey of 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol?
The InChIKey is LRRXJKOFCAANLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-25-24(19-28(17-20(2)30)18-23-15-10-16-31-23)26(32-22-13-8-5-9-14-22)29(27-25)21-11-6-4-7-12-21/h4-16,20,30H,3,17-19H2,1-2H3.
What are the key properties of 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol?
1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol has a molecular weight of 431.54 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]propan-2-ol is sourced from PubChem (CID 46029413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).