4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine

C27H28FN3O2 — CID 174490270

IUPAC4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine
SMILESCOC1(n2ncc(CN3CCOCC3)c2-c2ccccc2F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C27H28FN3O2/c1-32-27(13-11-22(12-14-27)21-7-3-2-4-8-21)31-26(24-9-5-6-10-25(24)28)23(19-29-31)20-30-15-17-33-18-16-30/h2-13,19H,14-18,20H2,1H3
InChIKeyCNBARGLCUOPDGA-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.86
Rot. Bonds6

About 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine

4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine (PubChem CID 174490270) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine
PubChem CID174490270
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine
SMILESCOC1(n2ncc(CN3CCOCC3)c2-c2ccccc2F)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C27H28FN3O2/c1-32-27(13-11-22(12-14-27)21-7-3-2-4-8-21)31-26(24-9-5-6-10-25(24)28)23(19-29-31)20-30-15-17-33-18-16-30/h2-13,19H,14-18,20H2,1H3
InChIKeyCNBARGLCUOPDGA-UHFFFAOYSA-N
XLogP4.86
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine?
The IUPAC name of 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine (CID 174490270) is 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine is COC1(n2ncc(CN3CCOCC3)c2-c2ccccc2F)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine?
The InChIKey is CNBARGLCUOPDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-32-27(13-11-22(12-14-27)21-7-3-2-4-8-21)31-26(24-9-5-6-10-25(24)28)23(19-29-31)20-30-15-17-33-18-16-30/h2-13,19H,14-18,20H2,1H3.
What are the key properties of 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine?
4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine has a molecular weight of 445.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine is sourced from PubChem (CID 174490270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).