1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole

C22H22N4O2 — CID 90314796

IUPAC1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole
SMILESCC(CCOc1ccc(Oc2ccc(-c3ccn[nH]3)cc2)cc1)n1cccn1
InChIInChI=1S/C22H22N4O2/c1-17(26-15-2-13-24-26)12-16-27-19-7-9-21(10-8-19)28-20-5-3-18(4-6-20)22-11-14-23-25-22/h2-11,13-15,17H,12,16H2,1H3,(H,23,25)
InChIKeyVKFBQVJZSLQNOW-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.10
Rot. Bonds8

About 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole

1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole (PubChem CID 90314796) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole.

Molecular Properties

Compound Name1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole
PubChem CID90314796
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole
SMILESCC(CCOc1ccc(Oc2ccc(-c3ccn[nH]3)cc2)cc1)n1cccn1
InChIInChI=1S/C22H22N4O2/c1-17(26-15-2-13-24-26)12-16-27-19-7-9-21(10-8-19)28-20-5-3-18(4-6-20)22-11-14-23-25-22/h2-11,13-15,17H,12,16H2,1H3,(H,23,25)
InChIKeyVKFBQVJZSLQNOW-UHFFFAOYSA-N
XLogP5.10
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole?
The IUPAC name of 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole (CID 90314796) is 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole.
What is the SMILES notation for 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole?
The canonical SMILES for 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole is CC(CCOc1ccc(Oc2ccc(-c3ccn[nH]3)cc2)cc1)n1cccn1.
What is the InChIKey of 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole?
The InChIKey is VKFBQVJZSLQNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-17(26-15-2-13-24-26)12-16-27-19-7-9-21(10-8-19)28-20-5-3-18(4-6-20)22-11-14-23-25-22/h2-11,13-15,17H,12,16H2,1H3,(H,23,25).
What are the key properties of 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole?
1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole has a molecular weight of 374.44 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(1H-pyrazol-5-yl)phenoxy]phenoxy]butan-2-yl]pyrazole is sourced from PubChem (CID 90314796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).