ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate

C19H20N4O3 — CID 2815825

IUPACethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccc(-n3c(C)ccc3C)cc2)c1N
InChIInChI=1S/C19H20N4O3/c1-4-26-19(25)16-11-21-23(17(16)20)18(24)14-7-9-15(10-8-14)22-12(2)5-6-13(22)3/h5-11H,4,20H2,1-3H3
InChIKeyDJMMNIKVXBQCLD-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.74
Rot. Bonds4

About ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate (PubChem CID 2815825) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate
PubChem CID2815825
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Nameethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)c2ccc(-n3c(C)ccc3C)cc2)c1N
InChIInChI=1S/C19H20N4O3/c1-4-26-19(25)16-11-21-23(17(16)20)18(24)14-7-9-15(10-8-14)22-12(2)5-6-13(22)3/h5-11H,4,20H2,1-3H3
InChIKeyDJMMNIKVXBQCLD-UHFFFAOYSA-N
XLogP2.74
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxylate
CID 872379
ethyl 5-{2-[2-(diethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767880
ethyl 5-[2-(2-anilino-2-oxoacetyl)-1H-pyrrol-1-yl]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767888
ethyl 5-(2-{2-oxo-2-[2-(trifluoromethyl)anilino]acetyl}-1H-pyrrol-1-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767890
Ethyl 1-{4-[(3-acetylphenyl)carbamoyl]phenyl}-5-amino-1H-pyrazole-4-carboxylate
CID 16033204
Methyl 1-{4-[(4-acetylphenyl)carbamoyl]phenyl}-5-amino-1H-pyrazole-4-carboxylate
CID 16033224
Methyl 1-{4-[(3-acetylphenyl)carbamoyl]phenyl}-5-amino-1H-pyrazole-4-carboxylate
CID 16033228
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-methyl-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester
CID 3064537
Pyrazole-4-carboxylic acid, 5-(3,4-dihydro-2-ethyl-4-oxoquinazolin-3-yl)-1-phenyl-, ethyl ester
CID 3064538
ethyl 5-{2-[2-(dimethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767884
Ethyl 1-{4-[(4-acetylphenyl)carbamoyl]phenyl}-5-amino-1H-pyrazole-4-carboxylate
CID 16033200
5-(4-Methyl-benzoylamino)-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 719913

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate (CID 2815825) is ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)c2ccc(-n3c(C)ccc3C)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate?
The InChIKey is DJMMNIKVXBQCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-4-26-19(25)16-11-21-23(17(16)20)18(24)14-7-9-15(10-8-14)22-12(2)5-6-13(22)3/h5-11H,4,20H2,1-3H3.
What are the key properties of ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 2815825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).