[3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C26H21F2N5O3 — CID 3687460

IUPAC[3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccccc2F)nn1-c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H21F2N5O3/c27-18-5-7-20(8-6-18)32-25(17-24(29-32)22-3-1-2-4-23(22)28)26(34)31-15-13-30(14-16-31)19-9-11-21(12-10-19)33(35)36/h1-12,17H,13-16H2
InChIKeySGCUVVCHFQZHTB-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.69
Rot. Bonds5

About [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3687460) has the molecular formula C26H21F2N5O3 and a molecular weight of 489.48 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID3687460
Molecular FormulaC26H21F2N5O3
Molecular Weight489.48 g/mol
Exact Mass489.16
IUPAC Name[3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccccc2F)nn1-c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H21F2N5O3/c27-18-5-7-20(8-6-18)32-25(17-24(29-32)22-3-1-2-4-23(22)28)26(34)31-15-13-30(14-16-31)19-9-11-21(12-10-19)33(35)36/h1-12,17H,13-16H2
InChIKeySGCUVVCHFQZHTB-UHFFFAOYSA-N
XLogP4.69
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3434426
[3-(2-chlorophenyl)-1-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759317
[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759339
ethyl 1-[3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5126084
[1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42762222
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4010271
[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4240570
[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3931977
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]methanone
CID 4240574
(4-ethylpiperazin-1-yl)-[3-(2-fluorophenyl)-1-phenylpyrazol-5-yl]methanone
CID 3945293
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1053641

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 3687460) is [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccccc2F)nn1-c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is SGCUVVCHFQZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3/c27-18-5-7-20(8-6-18)32-25(17-24(29-32)22-3-1-2-4-23(22)28)26(34)31-15-13-30(14-16-31)19-9-11-21(12-10-19)33(35)36/h1-12,17H,13-16H2.
What are the key properties of [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 489.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3687460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).