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

C22H18ClN3O3 — CID 118095334

IUPAC2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCOc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H18ClN3O3/c1-29-22-8-3-2-7-19(22)20-14-21(15-9-11-17(12-10-15)26(27)28)25(24-20)18-6-4-5-16(23)13-18/h2-13,21H,14H2,1H3
InChIKeyGLVIIRMLKSPQEU-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.61
Rot. Bonds5

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

2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 118095334) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole
PubChem CID118095334
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCOc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H18ClN3O3/c1-29-22-8-3-2-7-19(22)20-14-21(15-9-11-17(12-10-15)26(27)28)25(24-20)18-6-4-5-16(23)13-18/h2-13,21H,14H2,1H3
InChIKeyGLVIIRMLKSPQEU-UHFFFAOYSA-N
XLogP5.61
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.61
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

(3R)-3-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 26464811
2-(3-chlorophenyl)-3-(2,3-difluoro-4-methoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 118095312
2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole
CID 118095323
1-[(3R)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092954
1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092953
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940
3-(4-bromophenyl)-2-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 3290155
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 54589645
5-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 46185758
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
(5S,10bR)-2-(4-chlorophenyl)-7-methoxy-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957759

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole (CID 118095334) is 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole is COc1ccccc1C1=NN(c2cccc(Cl)c2)C(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is GLVIIRMLKSPQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-29-22-8-3-2-7-19(22)20-14-21(15-9-11-17(12-10-15)26(27)28)25(24-20)18-6-4-5-16(23)13-18/h2-13,21H,14H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole?
2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 407.86 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 118095334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).