1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole

C33H36N12O3 — CID 101498122

IUPAC1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole
SMILESc1cnn(C(COCc2cc(COCC(n3cccn3)n3cccn3)cc(COCC(n3cccn3)n3cccn3)c2)n2cccn2)c1
InChIInChI=1S/C33H36N12O3/c1-7-34-40(13-1)31(41-14-2-8-35-41)25-46-22-28-19-29(23-47-26-32(42-15-3-9-36-42)43-16-4-10-37-43)21-30(20-28)24-48-27-33(44-17-5-11-38-44)45-18-6-12-39-45/h1-21,31-33H,22-27H2
InChIKeyNEEXIISWTYHMRK-UHFFFAOYSA-N
MW648.73 g/mol
LogP3.66
Rot. Bonds18

About 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole

1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole (PubChem CID 101498122) has the molecular formula C33H36N12O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole.

Molecular Properties

Compound Name1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole
PubChem CID101498122
Molecular FormulaC33H36N12O3
Molecular Weight648.73 g/mol
Exact Mass648.30
IUPAC Name1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole
SMILESc1cnn(C(COCc2cc(COCC(n3cccn3)n3cccn3)cc(COCC(n3cccn3)n3cccn3)c2)n2cccn2)c1
InChIInChI=1S/C33H36N12O3/c1-7-34-40(13-1)31(41-14-2-8-35-41)25-46-22-28-19-29(23-47-26-32(42-15-3-9-36-42)43-16-4-10-37-43)21-30(20-28)24-48-27-33(44-17-5-11-38-44)45-18-6-12-39-45/h1-21,31-33H,22-27H2
InChIKeyNEEXIISWTYHMRK-UHFFFAOYSA-N
XLogP3.66
TPSA134.61 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.73
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole with MolForge

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Related Compounds

1-[1,1-Di(pyrazol-1-yl)-2-[[4-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
CID 12057030
1-[1,1-Di(pyrazol-1-yl)-2-[[2-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
CID 12107279
1-[1,1-Di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
CID 16133405
Disilver;acetonitrile;bis(1-[2-[[3-[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole);dihexafluorophosphate
CID 139126377
Disilver;bis(1-[2-[[3-[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole);ditetrafluoroborate
CID 139126383
Disilver;bis(1-[2-[[3-[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole);bis(propan-2-one);dihexafluorophosphate
CID 139126384
1-[2-[[3-Iodo-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
CID 139174994
1-[2-[[3-[2-[3,5-Bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]ethynyl]-5-[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
CID 139174995
1-[1,1-Di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
CID 11980547
Trisilver bis(1-[1,1-di(pyrazol-1-yl)-2-[[2,4,6-trimethyl-3,5-bis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole)
CID 11980548
Tetrasilver;azanide;1-[1,1-di(pyrazol-1-yl)-2-[[2,4,5-tris[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]ethyl]pyrazole
CID 16133406
1-[2-[[2,3,4,5,6-Pentakis[2,2,2-tri(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1,1-di(pyrazol-1-yl)ethyl]pyrazole
CID 16159454

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole?
The IUPAC name of 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole (CID 101498122) is 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole.
What is the SMILES notation for 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole?
The canonical SMILES for 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole is c1cnn(C(COCc2cc(COCC(n3cccn3)n3cccn3)cc(COCC(n3cccn3)n3cccn3)c2)n2cccn2)c1.
What is the InChIKey of 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole?
The InChIKey is NEEXIISWTYHMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N12O3/c1-7-34-40(13-1)31(41-14-2-8-35-41)25-46-22-28-19-29(23-47-26-32(42-15-3-9-36-42)43-16-4-10-37-43)21-30(20-28)24-48-27-33(44-17-5-11-38-44)45-18-6-12-39-45/h1-21,31-33H,22-27H2.
What are the key properties of 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole?
1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole has a molecular weight of 648.73 g/mol, XLogP of 3.66, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis[2,2-di(pyrazol-1-yl)ethoxymethyl]phenyl]methoxy]-1-pyrazol-1-ylethyl]pyrazole is sourced from PubChem (CID 101498122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).