4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane

C28H28FN3O — CID 142949271

IUPAC4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane
SMILESFc1ccccc1-c1c(CCN2CCCOCC2)cnn1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H28FN3O/c29-27-10-5-4-9-26(27)28-24(15-17-31-16-6-19-33-20-18-31)21-30-32(28)25-13-11-23(12-14-25)22-7-2-1-3-8-22/h1-5,7-14,21H,6,15-20H2
InChIKeyJPORNRWFKCEBFZ-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.61
Rot. Bonds6

About 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane

4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane (PubChem CID 142949271) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane
PubChem CID142949271
Molecular FormulaC28H28FN3O
Molecular Weight441.55 g/mol
Exact Mass441.22
IUPAC Name4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane
SMILESFc1ccccc1-c1c(CCN2CCCOCC2)cnn1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H28FN3O/c29-27-10-5-4-9-26(27)28-24(15-17-31-16-6-19-33-20-18-31)21-30-32(28)25-13-11-23(12-14-25)22-7-2-1-3-8-22/h1-5,7-14,21H,6,15-20H2
InChIKeyJPORNRWFKCEBFZ-UHFFFAOYSA-N
XLogP5.61
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)triazol-4-yl]methyl]morpholine
CID 11384438
4-ethyl-2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]morpholine
CID 91119328
1-[[1-[4-(5-benzyl-1,3-dioxol-4-yl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 69361882
[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 142677987
4-[3-[2-(2-fluorophenyl)phenyl]propyl]morpholine
CID 170869953
[5-(2-fluorophenyl)-1-[6-(4-fluorophenyl)-3-pyridinyl]pyrazol-4-yl]methanol
CID 142677954
5-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]thiophene-2-carbonitrile
CID 69360918
tert-butyl 2-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methyl-methylamino]acetate
CID 142678073
1-[5-(2-fluorophenyl)-4-(morpholin-4-ylmethyl)pyrazol-1-yl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 174490235
[2-tert-butyl-4-[[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]methylamino]piperidin-1-yl] hydrogen carbonate
CID 91257755
4-[[5-(2-fluorophenyl)-1-(1-methoxy-4-phenylcyclohexa-2,4-dien-1-yl)pyrazol-4-yl]methyl]morpholine
CID 174490270
tert-butyl 2-[4-[5-(2-fluorophenyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrazol-1-yl]phenyl]pyrrole-1-carboxylate
CID 69361303

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane?
The IUPAC name of 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane (CID 142949271) is 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane?
The canonical SMILES for 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane is Fc1ccccc1-c1c(CCN2CCCOCC2)cnn1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane?
The InChIKey is JPORNRWFKCEBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O/c29-27-10-5-4-9-26(27)28-24(15-17-31-16-6-19-33-20-18-31)21-30-32(28)25-13-11-23(12-14-25)22-7-2-1-3-8-22/h1-5,7-14,21H,6,15-20H2.
What are the key properties of 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane?
4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane has a molecular weight of 441.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane is sourced from PubChem (CID 142949271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).