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

C18H16ClN3O2 — CID 118095323

IUPAC2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(C2CC(C3CC3)=NN2c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClN3O2/c19-14-2-1-3-16(10-14)21-18(11-17(20-21)12-4-5-12)13-6-8-15(9-7-13)22(23)24/h1-3,6-10,12,18H,4-5,11H2
InChIKeyXWXLCXRMLXMWNK-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.97
Rot. Bonds4

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

2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 118095323) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole
PubChem CID118095323
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(C2CC(C3CC3)=NN2c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClN3O2/c19-14-2-1-3-16(10-14)21-18(11-17(20-21)12-4-5-12)13-6-8-15(9-7-13)22(23)24/h1-3,6-10,12,18H,4-5,11H2
InChIKeyXWXLCXRMLXMWNK-UHFFFAOYSA-N
XLogP4.97
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.97
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

2-(3-chlorophenyl)-5-(2-methoxyphenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazole
CID 118095334
2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 75357973
3,5-bis(4-bromophenyl)-2-(3-chlorophenyl)-3,4-dihydropyrazole
CID 3703688
(2R)-3-(3-chlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 765044
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
[2-(3-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-5-yl]methanamine
CID 82071807
3-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-amine
CID 133180304
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
5-(3-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23761281
4-[2-(3-chlorophenyl)-5-(1H-pyrrol-2-yl)-3,4-dihydropyrazol-3-yl]phenol
CID 136931812
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8530335

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole (CID 118095323) is 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole is O=[N+]([O-])c1ccc(C2CC(C3CC3)=NN2c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is XWXLCXRMLXMWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-14-2-1-3-16(10-14)21-18(11-17(20-21)12-4-5-12)13-6-8-15(9-7-13)22(23)24/h1-3,6-10,12,18H,4-5,11H2.
What are the key properties of 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole?
2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 341.80 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 118095323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).