(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol

C26H30FN3O2 — CID 93230729

IUPAC(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1
InChIInChI=1S/C26H30FN3O2/c1-3-4-12-23(31)17-29(21-14-15-21)18-25-19(2)28-30(22-10-6-5-7-11-22)26(25)32-24-13-8-9-20(27)16-24/h3,5-11,13,16,21,23,31H,1,4,12,14-15,17-18H2,2H3/t23-/m1/s1
InChIKeyXVAXQTMPAAQWTM-HSZRJFAPSA-N
MW435.54 g/mol
LogP5.40
Rot. Bonds11

About (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol

(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 93230729) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
PubChem CID93230729
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1
InChIInChI=1S/C26H30FN3O2/c1-3-4-12-23(31)17-29(21-14-15-21)18-25-19(2)28-30(22-10-6-5-7-11-22)26(25)32-24-13-8-9-20(27)16-24/h3,5-11,13,16,21,23,31H,1,4,12,14-15,17-18H2,2H3/t23-/m1/s1
InChIKeyXVAXQTMPAAQWTM-HSZRJFAPSA-N
XLogP5.40
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol with MolForge

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Related Compounds

(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93218041
(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230799
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93230624
1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46025847
1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 42845309
(2S)-1-[cyclopropyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93218437
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol
CID 46025502
(2S)-1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93220061
(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93231080
1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]hex-5-en-2-ol
CID 46025468
(2R)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93231068
(2R)-1-[cyclopropyl-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217811

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (CID 93230729) is (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is C=CCC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C1CC1.
What is the InChIKey of (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The InChIKey is XVAXQTMPAAQWTM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-3-4-12-23(31)17-29(21-14-15-21)18-25-19(2)28-30(22-10-6-5-7-11-22)26(25)32-24-13-8-9-20(27)16-24/h3,5-11,13,16,21,23,31H,1,4,12,14-15,17-18H2,2H3/t23-/m1/s1.
What are the key properties of (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 435.54 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93230729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).