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

C27H33N3O2 — CID 46029233

IUPAC1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C1CC1
InChIInChI=1S/C27H33N3O2/c1-4-5-11-23(31)18-30(22-14-15-22)19-25-26(21-9-7-6-8-10-21)28-29(3)27(25)32-24-16-12-20(2)13-17-24/h4,6-10,12-13,16-17,22-23,31H,1,5,11,14-15,18-19H2,2-3H3
InChIKeyNYPKPGBSVCGHKE-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.48
Rot. Bonds11

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

1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 46029233) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
PubChem CID46029233
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C1CC1
InChIInChI=1S/C27H33N3O2/c1-4-5-11-23(31)18-30(22-14-15-22)19-25-26(21-9-7-6-8-10-21)28-29(3)27(25)32-24-16-12-20(2)13-17-24/h4,6-10,12-13,16-17,22-23,31H,1,5,11,14-15,18-19H2,2-3H3
InChIKeyNYPKPGBSVCGHKE-UHFFFAOYSA-N
XLogP5.48
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The IUPAC name of 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol (CID 46029233) is 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The canonical SMILES for 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
The InChIKey is NYPKPGBSVCGHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-4-5-11-23(31)18-30(22-14-15-22)19-25-26(21-9-7-6-8-10-21)28-29(3)27(25)32-24-16-12-20(2)13-17-24/h4,6-10,12-13,16-17,22-23,31H,1,5,11,14-15,18-19H2,2-3H3.
What are the key properties of 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol?
1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 431.58 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 46029233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).