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

C26H25N5O4 — CID 3907303

IUPAC[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4C)CC3)n(-c3cccc([N+](=O)[O-])c3)n2)o1
InChIInChI=1S/C26H25N5O4/c1-18-6-3-4-9-23(18)28-12-14-29(15-13-28)26(32)24-17-22(25-11-10-19(2)35-25)27-30(24)20-7-5-8-21(16-20)31(33)34/h3-11,16-17H,12-15H2,1-2H3
InChIKeySHMGKAHJACEVTN-UHFFFAOYSA-N
MW471.52 g/mol
LogP4.62
Rot. Bonds5

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

[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 3907303) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID3907303
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4C)CC3)n(-c3cccc([N+](=O)[O-])c3)n2)o1
InChIInChI=1S/C26H25N5O4/c1-18-6-3-4-9-23(18)28-12-14-29(15-13-28)26(32)24-17-22(25-11-10-19(2)35-25)27-30(24)20-7-5-8-21(16-20)31(33)34/h3-11,16-17H,12-15H2,1-2H3
InChIKeySHMGKAHJACEVTN-UHFFFAOYSA-N
XLogP4.62
TPSA97.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 54.62
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

[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]methanone
CID 3934470
[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4234200
[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42761965
N,N-diethyl-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4234199
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
[3-(3,4-dimethylphenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3635138
[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4261656
N-[(2R)-3-methylbutan-2-yl]-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 7236937
[4-(2-methylphenyl)piperazin-1-yl]-[3-(1-methylpyrrol-2-yl)-1-phenylpyrazol-5-yl]methanone
CID 3510138
[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3926868
[3-(5-methylfuran-2-yl)-1-phenylpyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 812317
3-(5-methylfuran-2-yl)-1-phenylpyrazole-5-carboxylic acid
CID 812110

Frequently Asked Questions

What is the IUPAC name of [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 3907303) is [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4C)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-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is SHMGKAHJACEVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-18-6-3-4-9-23(18)28-12-14-29(15-13-28)26(32)24-17-22(25-11-10-19(2)35-25)27-30(24)20-7-5-8-21(16-20)31(33)34/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of [3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 471.52 g/mol, XLogP of 4.62, 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-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3907303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).