tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate

C26H30N4O5 — CID 121473206

IUPACtert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate
SMILESCOc1cccc(CN2CC(CO)N(c3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3)C2=O)c1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)29-15-20(13-27-29)19-8-10-21(11-9-19)30-22(17-31)16-28(24(30)32)14-18-6-5-7-23(12-18)34-4/h5-13,15,22,31H,14,16-17H2,1-4H3
InChIKeyNSNJTAGQKCBELZ-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate (PubChem CID 121473206) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate
PubChem CID121473206
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nametert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate
SMILESCOc1cccc(CN2CC(CO)N(c3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3)C2=O)c1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)29-15-20(13-27-29)19-8-10-21(11-9-19)30-22(17-31)16-28(24(30)32)14-18-6-5-7-23(12-18)34-4/h5-13,15,22,31H,14,16-17H2,1-4H3
InChIKeyNSNJTAGQKCBELZ-UHFFFAOYSA-N
XLogP4.14
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate (CID 121473206) is tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate is COc1cccc(CN2CC(CO)N(c3ccc(-c4cnn(C(=O)OC(C)(C)C)c4)cc3)C2=O)c1.
What is the InChIKey of tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate?
The InChIKey is NSNJTAGQKCBELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(2,3)35-25(33)29-15-20(13-27-29)19-8-10-21(11-9-19)30-22(17-31)16-28(24(30)32)14-18-6-5-7-23(12-18)34-4/h5-13,15,22,31H,14,16-17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 121473206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).