methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate

C24H27N3O4 — CID 55875529

IUPACmethyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C(=O)Nc2ccnn2Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H27N3O4/c1-24(2,3)19-10-8-17(9-11-19)15-27-21(12-13-25-27)26-23(29)18-6-5-7-20(14-18)31-16-22(28)30-4/h5-14H,15-16H2,1-4H3,(H,26,29)
InChIKeyKBKASSPCYPYSDY-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.03
Rot. Bonds7

About methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate

methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate (PubChem CID 55875529) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate
PubChem CID55875529
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(C(=O)Nc2ccnn2Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C24H27N3O4/c1-24(2,3)19-10-8-17(9-11-19)15-27-21(12-13-25-27)26-23(29)18-6-5-7-20(14-18)31-16-22(28)30-4/h5-14H,15-16H2,1-4H3,(H,26,29)
InChIKeyKBKASSPCYPYSDY-UHFFFAOYSA-N
XLogP4.03
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate with MolForge

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Related Compounds

N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-6-methylpyridine-3-carboxamide
CID 31124402
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 16571949
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 27832039
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-methylfuran-3-carboxamide
CID 34078119
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 34078100
2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide
CID 27832017
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 27831460
3-chloro-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 17464648
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-chlorobenzamide
CID 7504732
3-methoxy-N-[2-(2-methylpropyl)pyrazol-3-yl]benzamide
CID 35439410
2-(3-tert-butylphenoxy)-N-(2-propylpyrazol-3-yl)acetamide
CID 55675906

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate (CID 55875529) is methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate is COC(=O)COc1cccc(C(=O)Nc2ccnn2Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate?
The InChIKey is KBKASSPCYPYSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(2,3)19-10-8-17(9-11-19)15-27-21(12-13-25-27)26-23(29)18-6-5-7-20(14-18)31-16-22(28)30-4/h5-14H,15-16H2,1-4H3,(H,26,29).
What are the key properties of methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate?
methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate has a molecular weight of 421.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate is sourced from PubChem (CID 55875529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).