2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

C24H27N3O6 — CID 19504250

IUPAC2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOc1ccc(COc2ccc(NC(=O)c3ccn(C(C)C(=O)O)n3)cc2)cc1OCC
InChIInChI=1S/C24H27N3O6/c1-4-31-21-11-6-17(14-22(21)32-5-2)15-33-19-9-7-18(8-10-19)25-23(28)20-12-13-27(26-20)16(3)24(29)30/h6-14,16H,4-5,15H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyRIVIKHONLWCKJJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.16
Rot. Bonds11

About 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504250) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504250
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOc1ccc(COc2ccc(NC(=O)c3ccn(C(C)C(=O)O)n3)cc2)cc1OCC
InChIInChI=1S/C24H27N3O6/c1-4-31-21-11-6-17(14-22(21)32-5-2)15-33-19-9-7-18(8-10-19)25-23(28)20-12-13-27(26-20)16(3)24(29)30/h6-14,16H,4-5,15H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyRIVIKHONLWCKJJ-UHFFFAOYSA-N
XLogP4.16
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
CID 19274836
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]propanamide
CID 19532283
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448207
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263994
2-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504057
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508271
2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504401
2-[3-[(4-phenylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504136
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534800
4-bromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-ethylpyrazole-5-carboxamide
CID 19476759
4,5-dibromo-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1H-pyrazole-3-carboxamide
CID 19508579
N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19457119

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504250) is 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is CCOc1ccc(COc2ccc(NC(=O)c3ccn(C(C)C(=O)O)n3)cc2)cc1OCC.
What is the InChIKey of 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is RIVIKHONLWCKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-4-31-21-11-6-17(14-22(21)32-5-2)15-33-19-9-7-18(8-10-19)25-23(28)20-12-13-27(26-20)16(3)24(29)30/h6-14,16H,4-5,15H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(3,4-diethoxyphenyl)methoxy]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).