[4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone

C26H23N3O2 — CID 123678004

IUPAC[4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2[nH]ncc2-c2ccc(Oc3ccccc3)cc2)cc1)N1CCCC1
InChIInChI=1S/C26H23N3O2/c30-26(29-16-4-5-17-29)21-10-8-20(9-11-21)25-24(18-27-28-25)19-12-14-23(15-13-19)31-22-6-2-1-3-7-22/h1-3,6-15,18H,4-5,16-17H2,(H,27,28)
InChIKeyQGIMSFGUXBEVIC-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.77
Rot. Bonds5

About [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 123678004) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID123678004
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name[4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-c2[nH]ncc2-c2ccc(Oc3ccccc3)cc2)cc1)N1CCCC1
InChIInChI=1S/C26H23N3O2/c30-26(29-16-4-5-17-29)21-10-8-20(9-11-21)25-24(18-27-28-25)19-12-14-23(15-13-19)31-22-6-2-1-3-7-22/h1-3,6-15,18H,4-5,16-17H2,(H,27,28)
InChIKeyQGIMSFGUXBEVIC-UHFFFAOYSA-N
XLogP5.77
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 123678004) is [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-c2[nH]ncc2-c2ccc(Oc3ccccc3)cc2)cc1)N1CCCC1.
What is the InChIKey of [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is QGIMSFGUXBEVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2/c30-26(29-16-4-5-17-29)21-10-8-20(9-11-21)25-24(18-27-28-25)19-12-14-23(15-13-19)31-22-6-2-1-3-7-22/h1-3,6-15,18H,4-5,16-17H2,(H,27,28).
What are the key properties of [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 409.49 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-phenoxyphenyl)-1H-pyrazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 123678004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).