N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline

C23H22N4O2 — CID 7194736

IUPACN,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N4O2/c1-25(2)19-10-8-18(9-11-19)23-16-22(17-6-4-3-5-7-17)24-26(23)20-12-14-21(15-13-20)27(28)29/h3-15,23H,16H2,1-2H3/t23-/m1/s1
InChIKeyHMHOIRIIIQAKTE-HSZRJFAPSA-N
MW386.46 g/mol
LogP5.02
Rot. Bonds5

About N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline

N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline (PubChem CID 7194736) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
PubChem CID7194736
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
SMILESCN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H22N4O2/c1-25(2)19-10-8-18(9-11-19)23-16-22(17-6-4-3-5-7-17)24-26(23)20-12-14-21(15-13-20)27(28)29/h3-15,23H,16H2,1-2H3/t23-/m1/s1
InChIKeyHMHOIRIIIQAKTE-HSZRJFAPSA-N
XLogP5.02
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 55.02
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

4-[(3S)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 7441627
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 3129449
N,N-dimethyl-4-[5-(2-methylphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 11405575
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-5H-1,3-thiazol-2-one
CID 95863933
1-ethyl-3-methyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]pyrazole
CID 51851957
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
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 N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline (CID 7194736) is N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline is CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
The InChIKey is HMHOIRIIIQAKTE-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-25(2)19-10-8-18(9-11-19)23-16-22(17-6-4-3-5-7-17)24-26(23)20-12-14-21(15-13-20)27(28)29/h3-15,23H,16H2,1-2H3/t23-/m1/s1.
What are the key properties of N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline?
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline has a molecular weight of 386.46 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline is sourced from PubChem (CID 7194736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).