4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

C25H26N4O2 — CID 7441627

IUPAC4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCCc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(N(C)C)cc3)C2)cc1
InChIInChI=1S/C25H26N4O2/c1-4-18-5-7-19(8-6-18)24-17-25(20-9-11-21(12-10-20)27(2)3)28(26-24)22-13-15-23(16-14-22)29(30)31/h5-16,25H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyQKOOKLBNNCVCPU-VWLOTQADSA-N
MW414.51 g/mol
LogP5.58
Rot. Bonds6

About 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 7441627) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
PubChem CID7441627
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCCc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(N(C)C)cc3)C2)cc1
InChIInChI=1S/C25H26N4O2/c1-4-18-5-7-19(8-6-18)24-17-25(20-9-11-21(12-10-20)27(2)3)28(26-24)22-13-15-23(16-14-22)29(30)31/h5-16,25H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyQKOOKLBNNCVCPU-VWLOTQADSA-N
XLogP5.58
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
4-[(3S)-5-(4-chlorophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]benzoate
CID 7150383
(5S,10bS)-2-(4-ethylphenyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124835227
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
4-[(3R)-5-(4-iodophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51618536
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488327
N,N-dimethyl-4-[2-phenyl-5-[4-[[2,4,5-tris[[4-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]methoxy]phenyl]-3,4-dihydropyrazol-3-yl]aniline
CID 42645863

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (CID 7441627) is 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is CCc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(N(C)C)cc3)C2)cc1.
What is the InChIKey of 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is QKOOKLBNNCVCPU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-4-18-5-7-19(8-6-18)24-17-25(20-9-11-21(12-10-20)27(2)3)28(26-24)22-13-15-23(16-14-22)29(30)31/h5-16,25H,4,17H2,1-3H3/t25-/m0/s1.
What are the key properties of 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 414.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 7441627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).