3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid

C20H27N3O4 — CID 120700242

IUPAC3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(N3CCC(C)=N3)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H27N3O4/c1-5-27-16-12-20(18(25)26,19(16,3)4)21-17(24)14-6-8-15(9-7-14)23-11-10-13(2)22-23/h6-9,16H,5,10-12H2,1-4H3,(H,21,24)(H,25,26)
InChIKeyQCZSRKVNRNNCJZ-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.66
Rot. Bonds6

About 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120700242) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120700242
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(N3CCC(C)=N3)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H27N3O4/c1-5-27-16-12-20(18(25)26,19(16,3)4)21-17(24)14-6-8-15(9-7-14)23-11-10-13(2)22-23/h6-9,16H,5,10-12H2,1-4H3,(H,21,24)(H,25,26)
InChIKeyQCZSRKVNRNNCJZ-UHFFFAOYSA-N
XLogP2.66
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid (CID 120700242) is 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc(N3CCC(C)=N3)cc2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is QCZSRKVNRNNCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-27-16-12-20(18(25)26,19(16,3)4)21-17(24)14-6-8-15(9-7-14)23-11-10-13(2)22-23/h6-9,16H,5,10-12H2,1-4H3,(H,21,24)(H,25,26).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 373.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).