3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid

C28H28N4O4 — CID 23647518

IUPAC3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H28N4O4/c1-19-5-3-4-6-23(19)29-28(35)30-25-13-12-22(17-26(25)36-2)24-15-16-32(31-24)18-21-9-7-20(8-10-21)11-14-27(33)34/h3-10,12-13,15-17H,11,14,18H2,1-2H3,(H,33,34)(H2,29,30,35)
InChIKeyDNCZRXJEVONPQW-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.58
Rot. Bonds9

About 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid

3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid (PubChem CID 23647518) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid
PubChem CID23647518
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid
SMILESCOc1cc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H28N4O4/c1-19-5-3-4-6-23(19)29-28(35)30-25-13-12-22(17-26(25)36-2)24-15-16-32(31-24)18-21-9-7-20(8-10-21)11-14-27(33)34/h3-10,12-13,15-17H,11,14,18H2,1-2H3,(H,33,34)(H2,29,30,35)
InChIKeyDNCZRXJEVONPQW-UHFFFAOYSA-N
XLogP5.58
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 6011673
US10647665, Example 1-22b
CID 138583936
US10647665, Example 1-22a
CID 138600551
1-[(3-Methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077949
3-[4-[[[4-[2-(1-Methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583907
4-[4-[[[4-[2-(1-Methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583925
4-[4-[[[3-(1-Methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583971
2-[4-[[[3-(2-Methylpyrazol-3-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetic acid
CID 155020284
Methyl 2-[4-[[[3-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate
CID 155664974
Methyl 2-[4-[[[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]acetate
CID 155664979
2-[4-[[[Hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid
CID 166883236
3-[4-[[[3-(1-Methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 175047922

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid (CID 23647518) is 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid is COc1cc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid?
The InChIKey is DNCZRXJEVONPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-19-5-3-4-6-23(19)29-28(35)30-25-13-12-22(17-26(25)36-2)24-15-16-32(31-24)18-21-9-7-20(8-10-21)11-14-27(33)34/h3-10,12-13,15-17H,11,14,18H2,1-2H3,(H,33,34)(H2,29,30,35).
What are the key properties of 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid?
3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid has a molecular weight of 484.56 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]pyrazol-1-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).