3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole

C23H20ClN3O2 — CID 3562515

IUPAC3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCCc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-2-16-3-5-17(6-4-16)22-15-23(18-7-9-19(24)10-8-18)26(25-22)20-11-13-21(14-12-20)27(28)29/h3-14,23H,2,15H2,1H3
InChIKeyFJQICSKFGBCZKC-UHFFFAOYSA-N
MW405.89 g/mol
LogP6.17
Rot. Bonds5

About 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole

3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 3562515) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
PubChem CID3562515
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCCc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C23H20ClN3O2/c1-2-16-3-5-17(6-4-16)22-15-23(18-7-9-19(24)10-8-18)26(25-22)20-11-13-21(14-12-20)27(28)29/h3-14,23H,2,15H2,1H3
InChIKeyFJQICSKFGBCZKC-UHFFFAOYSA-N
XLogP6.17
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862
(3S)-5-(4-benzylphenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7392937
(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
2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488111
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
4-[5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 166451571
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole (CID 3562515) is 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole is CCc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is FJQICSKFGBCZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-2-16-3-5-17(6-4-16)22-15-23(18-7-9-19(24)10-8-18)26(25-22)20-11-13-21(14-12-20)27(28)29/h3-14,23H,2,15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole?
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 405.89 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 3562515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).