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

C19H22ClN3O4 — CID 120700613

IUPAC1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H22ClN3O4/c1-4-27-15-11-19(17(25)26,18(15,2)3)21-16(24)14-8-9-23(22-14)13-7-5-6-12(20)10-13/h5-10,15H,4,11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyRTNJCYZNSFMHJP-UHFFFAOYSA-N
MW391.86 g/mol
LogP2.91
Rot. Bonds6

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

1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700613) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700613
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H22ClN3O4/c1-4-27-15-11-19(17(25)26,18(15,2)3)21-16(24)14-8-9-23(22-14)13-7-5-6-12(20)10-13/h5-10,15H,4,11H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyRTNJCYZNSFMHJP-UHFFFAOYSA-N
XLogP2.91
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700438
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
1-(3-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 55923834
1-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699293
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791
3-ethoxy-2,2-dimethyl-1-[(6-oxo-1-phenyl-4,5-dihydropyridazine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700498
1-(3-chlorophenyl)-N-[2-(2-methylcyclohexyl)oxyethyl]pyrazole-3-carboxamide
CID 55924641
1-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699354
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)cyclobutane-1-carboxylic acid
CID 129468241
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700613) is 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is RTNJCYZNSFMHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-4-27-15-11-19(17(25)26,18(15,2)3)21-16(24)14-8-9-23(22-14)13-7-5-6-12(20)10-13/h5-10,15H,4,11H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 391.86 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).