[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C22H25N5O5 — CID 998489

IUPAC[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)CC2)cc1
InChIInChI=1S/C22H25N5O5/c1-15-21(27(29)30)16(2)26(23-15)14-19-8-9-20(32-19)22(28)25-12-10-24(11-13-25)17-4-6-18(31-3)7-5-17/h4-9H,10-14H2,1-3H3
InChIKeyHWRKCZOKFSRPAV-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.02
Rot. Bonds6

About [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 998489) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID998489
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)CC2)cc1
InChIInChI=1S/C22H25N5O5/c1-15-21(27(29)30)16(2)26(23-15)14-19-8-9-20(32-19)22(28)25-12-10-24(11-13-25)17-4-6-18(31-3)7-5-17/h4-9H,10-14H2,1-3H3
InChIKeyHWRKCZOKFSRPAV-UHFFFAOYSA-N
XLogP3.02
TPSA106.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 998489) is [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)CC2)cc1.
What is the InChIKey of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is HWRKCZOKFSRPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-15-21(27(29)30)16(2)26(23-15)14-19-8-9-20(32-19)22(28)25-12-10-24(11-13-25)17-4-6-18(31-3)7-5-17/h4-9H,10-14H2,1-3H3.
What are the key properties of [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 439.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 998489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).