(4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate

C19H16FN3O5 — CID 55581618

IUPAC(4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCc1c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O5/c1-3-16-15(11-21-22(16)13-6-4-12(20)5-7-13)19(24)28-18-9-8-14(27-2)10-17(18)23(25)26/h4-11H,3H2,1-2H3
InChIKeyHGSHPWWBUVKTHM-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.71
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate

(4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 55581618) has the molecular formula C19H16FN3O5 and a molecular weight of 385.35 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
PubChem CID55581618
Molecular FormulaC19H16FN3O5
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name(4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
SMILESCCc1c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cnn1-c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O5/c1-3-16-15(11-21-22(16)13-6-4-12(20)5-7-13)19(24)28-18-9-8-14(27-2)10-17(18)23(25)26/h4-11H,3H2,1-2H3
InChIKeyHGSHPWWBUVKTHM-UHFFFAOYSA-N
XLogP3.71
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 55595695
N-(3,4-dimethoxyphenyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31900906
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
methyl (2S)-2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]propanoate
CID 87040238
(4-methoxy-2-nitrophenyl) 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55340511
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 46589100
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
CID 55340689

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate (CID 55581618) is (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate is CCc1c(C(=O)Oc2ccc(OC)cc2[N+](=O)[O-])cnn1-c1ccc(F)cc1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is HGSHPWWBUVKTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5/c1-3-16-15(11-21-22(16)13-6-4-12(20)5-7-13)19(24)28-18-9-8-14(27-2)10-17(18)23(25)26/h4-11H,3H2,1-2H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate?
(4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 385.35 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55581618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).