2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid

C30H31N3O5 — CID 11352791

IUPAC2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C30H31N3O5/c1-20-16-22(10-15-27(20)38-30(2,3)29(35)36)18-31-28(34)25-17-26(33(4)32-25)23-11-13-24(14-12-23)37-19-21-8-6-5-7-9-21/h5-17H,18-19H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyDHHNCATZTSKAKM-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.15
Rot. Bonds10

About 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 11352791) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
PubChem CID11352791
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C30H31N3O5/c1-20-16-22(10-15-27(20)38-30(2,3)29(35)36)18-31-28(34)25-17-26(33(4)32-25)23-11-13-24(14-12-23)37-19-21-8-6-5-7-9-21/h5-17H,18-19H2,1-4H3,(H,31,34)(H,35,36)
InChIKeyDHHNCATZTSKAKM-UHFFFAOYSA-N
XLogP5.15
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[4-[[[5-(4-tert-butylphenyl)-1-ethylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11784860
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
2-[4-[[[5-(4-tert-butylphenyl)-1-prop-2-enylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11167738
2-methyl-2-[2-methyl-4-[[1-methyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenoxy]propanoic acid
CID 11684105
ethyl 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(3-piperidin-1-ylphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoate
CID 69147832
2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67541794
5-(4-tert-butylphenyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 46105017
2-methyl-2-[2-methyl-4-[3-[[(4-propan-2-ylbenzoyl)amino]methyl]phenoxy]phenoxy]propanoic acid
CID 69115845
3-(3-methoxyphenyl)-1-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrazole-5-carboxamide
CID 121088744
2-methyl-2-[3-[2-(4-phenylmethoxyphenyl)ethyl]phenoxy]propanoic acid
CID 159395535
N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-(4-methoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 60509217
5-(4-chlorophenyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 110336244

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid (CID 11352791) is 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(OCc4ccccc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
The InChIKey is DHHNCATZTSKAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-20-16-22(10-15-27(20)38-30(2,3)29(35)36)18-31-28(34)25-17-26(33(4)32-25)23-11-13-24(14-12-23)37-19-21-8-6-5-7-9-21/h5-17H,18-19H2,1-4H3,(H,31,34)(H,35,36).
What are the key properties of 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 513.59 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[[1-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 11352791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).