[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone

C20H20N4O4 — CID 3470486

IUPAC[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(-c3ccco3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20N4O4/c1-14-8-10-22(11-9-14)20(25)18-13-17(19-3-2-12-28-19)21-23(18)15-4-6-16(7-5-15)24(26)27/h2-7,12-14H,8-11H2,1H3
InChIKeyVSHFOGAVPJWQNA-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.91
Rot. Bonds4

About [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone

[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 3470486) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID3470486
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(-c3ccco3)nn2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20N4O4/c1-14-8-10-22(11-9-14)20(25)18-13-17(19-3-2-12-28-19)21-23(18)15-4-6-16(7-5-15)24(26)27/h2-7,12-14H,8-11H2,1H3
InChIKeyVSHFOGAVPJWQNA-UHFFFAOYSA-N
XLogP3.91
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethylpiperazin-1-yl)-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 1053696
[1-(3,4-dichlorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 1053552
[1-(3-chlorophenyl)-3-(furan-2-yl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 1053517
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
ethyl 1-[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3371718
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559789
[1-[3-(furan-2-yl)-1-phenylpyrazole-5-carbonyl]piperidin-4-yl]-phenylmethanone
CID 24682960
(4-benzylpiperidin-1-yl)-[1-(4-chlorophenyl)-3-(furan-2-yl)pyrazol-5-yl]methanone
CID 46120011
[3-(5-methylfuran-2-yl)-1-phenylpyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 812317
3-(furan-2-yl)-1-(4-nitrophenyl)-N-[(1S)-1-phenylethyl]pyrazole-5-carboxamide
CID 1053683
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55489912
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18266915

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone (CID 3470486) is [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc(-c3ccco3)nn2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is VSHFOGAVPJWQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-14-8-10-22(11-9-14)20(25)18-13-17(19-3-2-12-28-19)21-23(18)15-4-6-16(7-5-15)24(26)27/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone?
[3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 380.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-1-(4-nitrophenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 3470486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).