(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole

C22H18FN3O3 — CID 7154940

IUPAC(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H18FN3O3/c1-29-20-12-4-15(5-13-20)21-14-22(16-2-6-17(23)7-3-16)25(24-21)18-8-10-19(11-9-18)26(27)28/h2-13,22H,14H2,1H3/t22-/m1/s1
InChIKeyMSIRABQRIMQEHD-JOCHJYFZSA-N
MW391.40 g/mol
LogP5.10
Rot. Bonds5

About (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole

(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 7154940) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
PubChem CID7154940
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCOc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H18FN3O3/c1-29-20-12-4-15(5-13-20)21-14-22(16-2-6-17(23)7-3-16)25(24-21)18-8-10-19(11-9-18)26(27)28/h2-13,22H,14H2,1H3/t22-/m1/s1
InChIKeyMSIRABQRIMQEHD-JOCHJYFZSA-N
XLogP5.10
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3144804
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308
(3R)-2-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7482196
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole
CID 154637016
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-amine
CID 133180304
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
4-[2,3-bis(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoic acid
CID 70518687
4-[(3R)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1,5-dimethylpyrazole
CID 51424031
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole (CID 7154940) is (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole is COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is MSIRABQRIMQEHD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-29-20-12-4-15(5-13-20)21-14-22(16-2-6-17(23)7-3-16)25(24-21)18-8-10-19(11-9-18)26(27)28/h2-13,22H,14H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 391.40 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 7154940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).