2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C21H20Cl2FN3O3 — CID 163509890

IUPAC2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(O)c3ccc(Cl)c(Cl)c3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C21H20Cl2FN3O3/c1-11-16(9-20(28)29)12(2)27(26-11)10-14-3-5-15(8-19(14)24)25-21(30)13-4-6-17(22)18(23)7-13/h3-8,21,25,30H,9-10H2,1-2H3,(H,28,29)
InChIKeyDBUQHSOMIPDGNX-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.72
Rot. Bonds7

About 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 163509890) has the molecular formula C21H20Cl2FN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID163509890
Molecular FormulaC21H20Cl2FN3O3
Molecular Weight452.31 g/mol
Exact Mass451.09
IUPAC Name2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(O)c3ccc(Cl)c(Cl)c3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C21H20Cl2FN3O3/c1-11-16(9-20(28)29)12(2)27(26-11)10-14-3-5-15(8-19(14)24)25-21(30)13-4-6-17(22)18(23)7-13/h3-8,21,25,30H,9-10H2,1-2H3,(H,28,29)
InChIKeyDBUQHSOMIPDGNX-UHFFFAOYSA-N
XLogP4.72
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766379
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198045
2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766382
2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 67609479
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 114851493
2-[1-[[2-chloro-4-(2-oxo-2-phenylmethoxyethyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071810
2-[1-[[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071726
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 27655528
2-[3,5-dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 114851495

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 163509890) is 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(O)c3ccc(Cl)c(Cl)c3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is DBUQHSOMIPDGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O3/c1-11-16(9-20(28)29)12(2)27(26-11)10-14-3-5-15(8-19(14)24)25-21(30)13-4-6-17(22)18(23)7-13/h3-8,21,25,30H,9-10H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 452.31 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 163509890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).