methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate

C24H27N3O4 — CID 19342284

IUPACmethyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(COc3ccc(C(C)(C)C)cc3)c2)cnn1C
InChIInChI=1S/C24H27N3O4/c1-24(2,3)18-9-11-19(12-10-18)31-15-16-7-6-8-17(13-16)22(28)26-20-14-25-27(4)21(20)23(29)30-5/h6-14H,15H2,1-5H3,(H,26,28)
InChIKeyXQGTUFPPWGKHNT-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.34
Rot. Bonds6

About methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate

methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate (PubChem CID 19342284) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
PubChem CID19342284
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(COc3ccc(C(C)(C)C)cc3)c2)cnn1C
InChIInChI=1S/C24H27N3O4/c1-24(2,3)18-9-11-19(12-10-18)31-15-16-7-6-8-17(13-16)22(28)26-20-14-25-27(4)21(20)23(29)30-5/h6-14H,15H2,1-5H3,(H,26,28)
InChIKeyXQGTUFPPWGKHNT-UHFFFAOYSA-N
XLogP4.34
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate
CID 19342119
methyl 4-[[4-[(4-fluorophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342220
4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412600
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19282948
3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346925
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408634
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19323155
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19338889
methyl 1-methyl-4-[[5-[(4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342126
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109
3-[(4-tert-butylphenoxy)methyl]-N-[3-(dimethylamino)propyl]benzamide
CID 19578403
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286039

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate (CID 19342284) is methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2cccc(COc3ccc(C(C)(C)C)cc3)c2)cnn1C.
What is the InChIKey of methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate?
The InChIKey is XQGTUFPPWGKHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(2,3)18-9-11-19(12-10-18)31-15-16-7-6-8-17(13-16)22(28)26-20-14-25-27(4)21(20)23(29)30-5/h6-14H,15H2,1-5H3,(H,26,28).
What are the key properties of methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate?
methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19342284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).