2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C22H21Cl2N3O3 — CID 58071664

IUPAC2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O3/c1-12-8-15(11-27-14(3)17(10-21(28)29)13(2)26-27)4-7-20(12)25-22(30)16-5-6-18(23)19(24)9-16/h4-9H,10-11H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyPVGLLURZAQNAMY-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.04
Rot. Bonds6

About 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071664) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071664
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H21Cl2N3O3/c1-12-8-15(11-27-14(3)17(10-21(28)29)13(2)26-27)4-7-20(12)25-22(30)16-5-6-18(23)19(24)9-16/h4-9H,10-11H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyPVGLLURZAQNAMY-UHFFFAOYSA-N
XLogP5.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071664) is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is PVGLLURZAQNAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-12-8-15(11-27-14(3)17(10-21(28)29)13(2)26-27)4-7-20(12)25-22(30)16-5-6-18(23)19(24)9-16/h4-9H,10-11H2,1-3H3,(H,25,30)(H,28,29).
What are the key properties of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 446.33 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]-3-methylphenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).