methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate

C32H35N3O6 — CID 23204306

IUPACmethyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCc3cccnc3)cc2OC(CCC(=O)OC(C)(C)C)c2ccccc2C)n[nH]1
InChIInChI=1S/C32H35N3O6/c1-21-9-6-7-11-24(21)28(14-15-30(36)41-32(2,3)4)40-29-17-23(39-20-22-10-8-16-33-19-22)12-13-25(29)26-18-27(35-34-26)31(37)38-5/h6-13,16-19,28H,14-15,20H2,1-5H3,(H,34,35)
InChIKeyHUVMRTXHXUYOFS-UHFFFAOYSA-N
MW557.65 g/mol
LogP6.39
Rot. Bonds11

About methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate

methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 23204306) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate
PubChem CID23204306
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Namemethyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCc3cccnc3)cc2OC(CCC(=O)OC(C)(C)C)c2ccccc2C)n[nH]1
InChIInChI=1S/C32H35N3O6/c1-21-9-6-7-11-24(21)28(14-15-30(36)41-32(2,3)4)40-29-17-23(39-20-22-10-8-16-33-19-22)12-13-25(29)26-18-27(35-34-26)31(37)38-5/h6-13,16-19,28H,14-15,20H2,1-5H3,(H,34,35)
InChIKeyHUVMRTXHXUYOFS-UHFFFAOYSA-N
XLogP6.39
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

(4S)-4-[2-acetyl-5-(pyrimidin-5-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223727
ethyl 4-(2-carbamoyl-5-phenylmethoxyphenoxy)-4-(2-methylphenyl)butanoate
CID 54459702
(4S)-4-[2-(4-methoxycarbonyl-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223709
2-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid
CID 10738157
3-[2-[(1S)-3-carboxy-1-(2-methylphenyl)propoxy]-4-(thiophen-3-ylmethoxy)phenyl]-1,2-oxazole-5-carboxylic acid
CID 70226036
methyl 2-phenyl-4-(pyridin-3-ylmethoxy)benzoate
CID 10805572
(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 70226668
methyl 5-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboxylate
CID 54467787
ethyl 4-[2-(1-hydroxyethyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
CID 23204093
4-[2-(4,5-dihydro-1,3-oxazol-2-yl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 22010205
(4R)-4-[2-(3-carboxypropanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223777
2-(2-tert-butylphenoxy)-N-[3-(pyridin-3-ylmethoxy)phenyl]acetamide
CID 55805039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate (CID 23204306) is methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccc(OCc3cccnc3)cc2OC(CCC(=O)OC(C)(C)C)c2ccccc2C)n[nH]1.
What is the InChIKey of methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is HUVMRTXHXUYOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-21-9-6-7-11-24(21)28(14-15-30(36)41-32(2,3)4)40-29-17-23(39-20-22-10-8-16-33-19-22)12-13-25(29)26-18-27(35-34-26)31(37)38-5/h6-13,16-19,28H,14-15,20H2,1-5H3,(H,34,35).
What are the key properties of methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate?
methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-(2-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]-4-(pyridin-3-ylmethoxy)phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 23204306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).