2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C27H33N3O5 — CID 44562842

IUPAC2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H33N3O5/c1-17(2)13-18-7-10-20(11-8-18)22-15-21(29-30(22)5)25(31)28-16-19-9-12-23(24(14-19)34-6)35-27(3,4)26(32)33/h7-12,14-15,17H,13,16H2,1-6H3,(H,28,31)(H,32,33)
InChIKeyDSQDXGANBLAVCL-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.47
Rot. Bonds10

About 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 44562842) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID44562842
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H33N3O5/c1-17(2)13-18-7-10-20(11-8-18)22-15-21(29-30(22)5)25(31)28-16-19-9-12-23(24(14-19)34-6)35-27(3,4)26(32)33/h7-12,14-15,17H,13,16H2,1-6H3,(H,28,31)(H,32,33)
InChIKeyDSQDXGANBLAVCL-UHFFFAOYSA-N
XLogP4.47
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-(2-methyl-4-((1-methyl-5-(4-(pyrrolidin-1-yl)phenyl)-1H-pyrazole-3-carboxamido)methyl)phenoxy)propanoic acid
CID 11155783
2-(4-((3-(4-isopropylphenyl)-1-methyl-1H-pyrazole-5-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11166818
2-(4-{[(5-biphenyl-4-yl-1-methyl-1H-pyrazole-3-carbonyl)-amino]-methyl}-2-methyl-phenoxy)-2-methyl-propionic acid
CID 11167613
2-(4-((1-allyl-5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11167738
2-Methyl-2-[2-methyl-4-[[[1-methyl-5-[4-(2-methylphenyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11179502
2-(4-((5-(4-(furan-3-yl)phenyl)-1-methyl-1H-pyrazole-3-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11190667
2-(4-((5-(4-isobutylphenyl)-1-methyl-1H-pyrazole-3-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11225048
2-(4-((5-(4-tert-butylphenyl)-1-(2-morpholinoethyl)-1H-pyrazole-3-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11227195
2-methyl-2-(2-methyl-4-((1-methyl-5-(4-morpholinophenyl)-1H-pyrazole-3-carboxamido)methyl)phenoxy)propanoic acid
CID 11237218
2-(4-((5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11247908
2-(4-((5-(4-(allyloxy)phenyl)-1-methyl-1H-pyrazole-3-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11259787
2-(4-((3-(4-isobutylphenyl)-1-methyl-1H-pyrazole-5-carboxamido)methyl)-2-methylphenoxy)-2-methylpropanoic acid
CID 11271211

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 44562842) is 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid is COc1cc(CNC(=O)c2cc(-c3ccc(CC(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is DSQDXGANBLAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-17(2)13-18-7-10-20(11-8-18)22-15-21(29-30(22)5)25(31)28-16-19-9-12-23(24(14-19)34-6)35-27(3,4)26(32)33/h7-12,14-15,17H,13,16H2,1-6H3,(H,28,31)(H,32,33).
What are the key properties of 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 479.58 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[[[1-methyl-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 44562842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).