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

C27H32FN3O2 — CID 93230799

IUPAC(2S)-1-[cyclopropylmethyl-[[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)CC1CC1
InChIInChI=1S/C27H32FN3O2/c1-3-4-12-24(32)18-30(17-21-14-15-21)19-26-20(2)29-31(23-10-6-5-7-11-23)27(26)33-25-13-8-9-22(28)16-25/h3,5-11,13,16,21,24,32H,1,4,12,14-15,17-19H2,2H3/t24-/m0/s1
InChIKeyXQJYAKQRUAOBBO-DEOSSOPVSA-N
MW449.57 g/mol
LogP5.65
Rot. Bonds12

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

(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 93230799) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
PubChem CID93230799
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name(2S)-1-[cyclopropylmethyl-[[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)CC1CC1
InChIInChI=1S/C27H32FN3O2/c1-3-4-12-24(32)18-30(17-21-14-15-21)19-26-20(2)29-31(23-10-6-5-7-11-23)27(26)33-25-13-8-9-22(28)16-25/h3,5-11,13,16,21,24,32H,1,4,12,14-15,17-19H2,2H3/t24-/m0/s1
InChIKeyXQJYAKQRUAOBBO-DEOSSOPVSA-N
XLogP5.65
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.65
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

(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93230624
(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230729
1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46031946
1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 46029359
1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 42845309
(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93218041
(2R)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]hex-5-en-2-ol
CID 93230601
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol
CID 46025504
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-methoxypropan-2-ol
CID 46031933
2-[cyclopropylmethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-1-phenylethanol
CID 42843184
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230659
1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46030296

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (CID 93230799) is (2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[cyclopropylmethyl-[[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)CC1CC1.
What is the InChIKey of (2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The InChIKey is XQJYAKQRUAOBBO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-3-4-12-24(32)18-30(17-21-14-15-21)19-26-20(2)29-31(23-10-6-5-7-11-23)27(26)33-25-13-8-9-22(28)16-25/h3,5-11,13,16,21,24,32H,1,4,12,14-15,17-19H2,2H3/t24-/m0/s1.
What are the key properties of (2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 449.57 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93230799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).