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

C28H35N3O2 — CID 93224164

IUPAC(2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1
InChIInChI=1S/C28H35N3O2/c1-4-5-11-24(32)19-31(18-22-14-15-22)20-26-27(23-9-7-6-8-10-23)29-30(3)28(26)33-25-16-12-21(2)13-17-25/h4,6-10,12-13,16-17,22,24,32H,1,5,11,14-15,18-20H2,2-3H3/t24-/m1/s1
InChIKeyBDQCZTXWFXITCJ-XMMPIXPASA-N
MW445.61 g/mol
LogP5.73
Rot. Bonds12

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

(2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 93224164) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
PubChem CID93224164
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name(2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1
InChIInChI=1S/C28H35N3O2/c1-4-5-11-24(32)19-31(18-22-14-15-22)20-26-27(23-9-7-6-8-10-23)29-30(3)28(26)33-25-16-12-21(2)13-17-25/h4,6-10,12-13,16-17,22,24,32H,1,5,11,14-15,18-20H2,2-3H3/t24-/m1/s1
InChIKeyBDQCZTXWFXITCJ-XMMPIXPASA-N
XLogP5.73
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 46029233
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93219118
(2S)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93219837
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
CID 46026075
1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 46032111
(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93218560
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764
1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 46029259
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46026155
(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-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]hex-5-en-2-ol
CID 46029359
1-methoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 46032102

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The IUPAC name of (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (CID 93224164) is (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The canonical SMILES for (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is C=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1.
What is the InChIKey of (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The InChIKey is BDQCZTXWFXITCJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H35N3O2/c1-4-5-11-24(32)19-31(18-22-14-15-22)20-26-27(23-9-7-6-8-10-23)29-30(3)28(26)33-25-16-12-21(2)13-17-25/h4,6-10,12-13,16-17,22,24,32H,1,5,11,14-15,18-20H2,2-3H3/t24-/m1/s1.
What are the key properties of (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
(2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 445.61 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclopropylmethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 93224164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).