2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C24H25Cl2N3O4 — CID 53346041

IUPAC2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)OCc3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H25Cl2N3O4/c1-3-21-18(12-23(30)31)22(4-2)29(28-21)13-15-5-8-17(9-6-15)27-24(32)33-14-16-7-10-19(25)20(26)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyAZBAIOFEGAOCCN-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.74
Rot. Bonds9

About 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 53346041) has the molecular formula C24H25Cl2N3O4 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID53346041
Molecular FormulaC24H25Cl2N3O4
Molecular Weight490.39 g/mol
Exact Mass489.12
IUPAC Name2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)OCc3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H25Cl2N3O4/c1-3-21-18(12-23(30)31)22(4-2)29(28-21)13-15-5-8-17(9-6-15)27-24(32)33-14-16-7-10-19(25)20(26)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyAZBAIOFEGAOCCN-UHFFFAOYSA-N
XLogP5.74
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
CID 58071728
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071731
[1-(4-Benzyloxycarbonylamino-benzyl)-3,5-diethyl-1H-pyrazol-4-yl]-acetic acid
CID 58071782
2-[1-[[2-Chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071812
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071841
2-[1-[[4-[(3,4-Dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 68053022
2-[1-[[2-Chloro-4-(phenylmethoxycarbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53346042
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071664
3-[3,5-Dimethyl-1-[[4-(phenylmethoxycarbonylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
CID 58071666
2-[1-[[4-[(2,3-Dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071687
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071698

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 53346041) is 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)OCc3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is AZBAIOFEGAOCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4/c1-3-21-18(12-23(30)31)22(4-2)29(28-21)13-15-5-8-17(9-6-15)27-24(32)33-14-16-7-10-19(25)20(26)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 490.39 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3,4-dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53346041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).