[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C26H22F3N5O4 — CID 4234200

IUPAC[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n(-c3cccc([N+](=O)[O-])c3)n2)o1
InChIInChI=1S/C26H22F3N5O4/c1-17-8-9-24(38-17)22-16-23(33(30-22)20-6-3-7-21(15-20)34(36)37)25(35)32-12-10-31(11-13-32)19-5-2-4-18(14-19)26(27,28)29/h2-9,14-16H,10-13H2,1H3
InChIKeyNHFWUQPNUVMFLU-UHFFFAOYSA-N
MW525.49 g/mol
LogP5.33
Rot. Bonds5

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

[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 4234200) has the molecular formula C26H22F3N5O4 and a molecular weight of 525.49 g/mol. Its IUPAC name is [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID4234200
Molecular FormulaC26H22F3N5O4
Molecular Weight525.49 g/mol
Exact Mass525.16
IUPAC Name[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n(-c3cccc([N+](=O)[O-])c3)n2)o1
InChIInChI=1S/C26H22F3N5O4/c1-17-8-9-24(38-17)22-16-23(33(30-22)20-6-3-7-21(15-20)34(36)37)25(35)32-12-10-31(11-13-32)19-5-2-4-18(14-19)26(27,28)29/h2-9,14-16H,10-13H2,1H3
InChIKeyNHFWUQPNUVMFLU-UHFFFAOYSA-N
XLogP5.33
TPSA97.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3907303
[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4240570
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3632123
N,N-diethyl-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4234199
[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10410315
[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3926868
N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7236937
[2-(5-methylfuran-2-yl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222852
[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3579029
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 3934470
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3341823

Frequently Asked Questions

What is the IUPAC name of [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 4234200) is [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n(-c3cccc([N+](=O)[O-])c3)n2)o1.
What is the InChIKey of [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is NHFWUQPNUVMFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O4/c1-17-8-9-24(38-17)22-16-23(33(30-22)20-6-3-7-21(15-20)34(36)37)25(35)32-12-10-31(11-13-32)19-5-2-4-18(14-19)26(27,28)29/h2-9,14-16H,10-13H2,1H3.
What are the key properties of [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 525.49 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4234200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).