(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole

C22H19N3O2 — CID 7385749

IUPAC(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
SMILESCc1ccccc1N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O2/c1-16-8-5-6-13-21(16)24-22(18-11-7-12-19(14-18)25(26)27)15-20(23-24)17-9-3-2-4-10-17/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKeySRDJUGJSZKJBRG-QFIPXVFZSA-N
MW357.41 g/mol
LogP5.26
Rot. Bonds4

About (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole

(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole (PubChem CID 7385749) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
PubChem CID7385749
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
SMILESCc1ccccc1N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N3O2/c1-16-8-5-6-13-21(16)24-22(18-11-7-12-19(14-18)25(26)27)15-20(23-24)17-9-3-2-4-10-17/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKeySRDJUGJSZKJBRG-QFIPXVFZSA-N
XLogP5.26
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.26
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

(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
[(3S)-5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1420169
(3R)-2-(benzenesulfonyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120950
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
4-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 3089392
2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline
CID 3121120
(5S,10bR)-5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7157971
1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
CID 40901413
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
2-[(3R)-5-(2,5-dimethylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
CID 98236272
5-[3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2770145
5-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-(2-methylphenyl)-3,4-dihydropyrazole
CID 3065977

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole (CID 7385749) is (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole is Cc1ccccc1N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
The InChIKey is SRDJUGJSZKJBRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-16-8-5-6-13-21(16)24-22(18-11-7-12-19(14-18)25(26)27)15-20(23-24)17-9-3-2-4-10-17/h2-14,22H,15H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole?
(3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole has a molecular weight of 357.41 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-methylphenyl)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 7385749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).