1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole

C21H20FN5O2 — CID 40554382

IUPAC1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole
SMILESCCn1ncc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C21H20FN5O2/c1-3-25-14(2)19(13-23-25)21-12-20(15-4-6-16(22)7-5-15)24-26(21)17-8-10-18(11-9-17)27(28)29/h4-11,13,21H,3,12H2,1-2H3/t21-/m1/s1
InChIKeyMOWKPMDNJOSCDA-OAQYLSRUSA-N
MW393.42 g/mol
LogP4.61
Rot. Bonds5

About 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole

1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole (PubChem CID 40554382) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole.

Molecular Properties

Compound Name1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole
PubChem CID40554382
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole
SMILESCCn1ncc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C21H20FN5O2/c1-3-25-14(2)19(13-23-25)21-12-20(15-4-6-16(22)7-5-15)24-26(21)17-8-10-18(11-9-17)27(28)29/h4-11,13,21H,3,12H2,1-2H3/t21-/m1/s1
InChIKeyMOWKPMDNJOSCDA-OAQYLSRUSA-N
XLogP4.61
TPSA76.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1,5-dimethylpyrazole
CID 51424031
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
1-ethyl-3-methyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]pyrazole
CID 51851957
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51618536
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
3-[3-(1-ethyl-3-methylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 53491308
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-amine
CID 133180304
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
3-[3-(1,3-dimethylpyrazol-4-yl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenol
CID 53491327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole?
The IUPAC name of 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole (CID 40554382) is 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole.
What is the SMILES notation for 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole?
The canonical SMILES for 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole is CCn1ncc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole?
The InChIKey is MOWKPMDNJOSCDA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-3-25-14(2)19(13-23-25)21-12-20(15-4-6-16(22)7-5-15)24-26(21)17-8-10-18(11-9-17)27(28)29/h4-11,13,21H,3,12H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole?
1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole has a molecular weight of 393.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-5-methylpyrazole is sourced from PubChem (CID 40554382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).