(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol

C29H36FN3O2 — CID 93219888

IUPAC(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1
InChIInChI=1S/C29H36FN3O2/c1-4-5-13-24(34)19-32(18-22-16-17-22)20-25-28(21(2)3)31-33(23-11-7-6-8-12-23)29(25)35-27-15-10-9-14-26(27)30/h4,6-12,14-15,21-22,24,34H,1,5,13,16-20H2,2-3H3/t24-/m0/s1
InChIKeyONYHDSBRAOCGCY-DEOSSOPVSA-N
MW477.62 g/mol
LogP6.47
Rot. Bonds13

About (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol

(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 93219888) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
PubChem CID93219888
Molecular FormulaC29H36FN3O2
Molecular Weight477.62 g/mol
Exact Mass477.28
IUPAC Name(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1
InChIInChI=1S/C29H36FN3O2/c1-4-5-13-24(34)19-32(18-22-16-17-22)20-25-28(21(2)3)31-33(23-11-7-6-8-12-23)29(25)35-27-15-10-9-14-26(27)30/h4,6-12,14-15,21-22,24,34H,1,5,13,16-20H2,2-3H3/t24-/m0/s1
InChIKeyONYHDSBRAOCGCY-DEOSSOPVSA-N
XLogP6.47
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 46029359
(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230799
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 93224515
(2R)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230505
(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 93222881
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218199
(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93217940
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46026361
(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93219877
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46025928
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026572
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93218210

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (CID 93219888) is (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)CC1CC1.
What is the InChIKey of (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The InChIKey is ONYHDSBRAOCGCY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36FN3O2/c1-4-5-13-24(34)19-32(18-22-16-17-22)20-25-28(21(2)3)31-33(23-11-7-6-8-12-23)29(25)35-27-15-10-9-14-26(27)30/h4,6-12,14-15,21-22,24,34H,1,5,13,16-20H2,2-3H3/t24-/m0/s1.
What are the key properties of (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 477.62 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93219888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).