1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone

C22H22FN7O3 — CID 21071129

IUPAC1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C22H22FN7O3/c23-18-12-16(19-13-17(33-26-19)14-24-21-4-11-32-27-21)2-3-20(18)28-7-9-29(10-8-28)22(31)15-30-6-1-5-25-30/h1-6,11-13H,7-10,14-15H2,(H,24,27)
InChIKeyBNIGWRJUZSVQJB-UHFFFAOYSA-N
MW451.46 g/mol
LogP2.63
Rot. Bonds7

About 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone

1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 21071129) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID21071129
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone
SMILESO=C(Cn1cccn1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C22H22FN7O3/c23-18-12-16(19-13-17(33-26-19)14-24-21-4-11-32-27-21)2-3-20(18)28-7-9-29(10-8-28)22(31)15-30-6-1-5-25-30/h1-6,11-13H,7-10,14-15H2,(H,24,27)
InChIKeyBNIGWRJUZSVQJB-UHFFFAOYSA-N
XLogP2.63
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone (CID 21071129) is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is BNIGWRJUZSVQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c23-18-12-16(19-13-17(33-26-19)14-24-21-4-11-32-27-21)2-3-20(18)28-7-9-29(10-8-28)22(31)15-30-6-1-5-25-30/h1-6,11-13H,7-10,14-15H2,(H,24,27).
What are the key properties of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone?
1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 451.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 21071129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).