ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate

C17H20ClN3O3 — CID 108761383

IUPACethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)(C)CCl
InChIInChI=1S/C17H20ClN3O3/c1-4-24-15(22)13-10-19-21(12-8-6-5-7-9-12)14(13)20-16(23)17(2,3)11-18/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeyLUZIYGUCBVYSKL-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.25
Rot. Bonds6

About ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 108761383) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
PubChem CID108761383
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)(C)CCl
InChIInChI=1S/C17H20ClN3O3/c1-4-24-15(22)13-10-19-21(12-8-6-5-7-9-12)14(13)20-16(23)17(2,3)11-18/h5-10H,4,11H2,1-3H3,(H,20,23)
InChIKeyLUZIYGUCBVYSKL-UHFFFAOYSA-N
XLogP3.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4588483
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19475829
ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 4547350
ethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19552325
ethyl 5-[(1-ethylpyrazole-4-carbonyl)amino]-1-phenylpyrazole-4-carboxylate
CID 19281004
ethyl 5-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19267616
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19570151
ethyl 5-[(3-chloroquinoxalin-2-yl)amino]-1-phenylpyrazole-4-carboxylate
CID 108775869
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate (CID 108761383) is ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(C)(C)CCl.
What is the InChIKey of ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is LUZIYGUCBVYSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-4-24-15(22)13-10-19-21(12-8-6-5-7-9-12)14(13)20-16(23)17(2,3)11-18/h5-10H,4,11H2,1-3H3,(H,20,23).
What are the key properties of ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 108761383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).