ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate

C24H22ClN5O4 — CID 141479376

IUPACethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C24H22ClN5O4/c1-3-34-24(31)22-20(13-14-28-16(2)26-15-21(28)30(32)33)23(17-9-11-18(25)12-10-17)29(27-22)19-7-5-4-6-8-19/h4-12,15H,3,13-14H2,1-2H3
InChIKeyWWRSBPPAIHAEFP-UHFFFAOYSA-N
MW479.92 g/mol
LogP5.03
Rot. Bonds8

About ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate

ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 141479376) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate
PubChem CID141479376
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Nameethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C24H22ClN5O4/c1-3-34-24(31)22-20(13-14-28-16(2)26-15-21(28)30(32)33)23(17-9-11-18(25)12-10-17)29(27-22)19-7-5-4-6-8-19/h4-12,15H,3,13-14H2,1-2H3
InChIKeyWWRSBPPAIHAEFP-UHFFFAOYSA-N
XLogP5.03
TPSA105.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.92
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrazole-3-carboxylate
CID 141479385
ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 162645172
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 162647607
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(4-iodophenyl)-1-phenylpyrazole-3-carboxylate
CID 122198666
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(3-methylphenyl)-1-phenylpyrazole-3-carboxylate
CID 122198678
ethyl 3-(4-chlorophenyl)-2-phenyl-4H-pyrrolo[3,2-c]pyrazole-5-carboxylate
CID 136880016
ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
CID 162669202
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
CID 55913349
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate (CID 141479376) is ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1CCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is WWRSBPPAIHAEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-3-34-24(31)22-20(13-14-28-16(2)26-15-21(28)30(32)33)23(17-9-11-18(25)12-10-17)29(27-22)19-7-5-4-6-8-19/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 479.92 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 141479376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).