1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C19H22ClN3O4 — CID 120699293

IUPAC1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H22ClN3O4/c1-4-27-15-10-19(17(25)26,18(15,2)3)21-16(24)14-9-13(22-23-14)11-5-7-12(20)8-6-11/h5-9,15H,4,10H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyZDFGWMISOBXILD-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.12
Rot. Bonds6

About 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699293) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699293
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H22ClN3O4/c1-4-27-15-10-19(17(25)26,18(15,2)3)21-16(24)14-9-13(22-23-14)11-5-7-12(20)8-6-11/h5-9,15H,4,10H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyZDFGWMISOBXILD-UHFFFAOYSA-N
XLogP3.12
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699293) is 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is ZDFGWMISOBXILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-4-27-15-10-19(17(25)26,18(15,2)3)21-16(24)14-9-13(22-23-14)11-5-7-12(20)8-6-11/h5-9,15H,4,10H2,1-3H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).