1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine

C20H23N7O2 — CID 133493134

IUPAC1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine
SMILESCc1nn(C)c(N2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)c1N
InChIInChI=1S/C20H23N7O2/c1-14-18(21)20(24(2)23-14)26-12-10-25(11-13-26)17-9-8-16(27(28)29)19(22-17)15-6-4-3-5-7-15/h3-9H,10-13,21H2,1-2H3
InChIKeyFDSPTVIXTNZESZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.61
Rot. Bonds4

About 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine

1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine (PubChem CID 133493134) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine
PubChem CID133493134
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine
SMILESCc1nn(C)c(N2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)c1N
InChIInChI=1S/C20H23N7O2/c1-14-18(21)20(24(2)23-14)26-12-10-25(11-13-26)17-9-8-16(27(28)29)19(22-17)15-6-4-3-5-7-15/h3-9H,10-13,21H2,1-2H3
InChIKeyFDSPTVIXTNZESZ-UHFFFAOYSA-N
XLogP2.61
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine?
The IUPAC name of 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine (CID 133493134) is 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine.
What is the SMILES notation for 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine?
The canonical SMILES for 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine is Cc1nn(C)c(N2CCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)CC2)c1N.
What is the InChIKey of 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine?
The InChIKey is FDSPTVIXTNZESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-14-18(21)20(24(2)23-14)26-12-10-25(11-13-26)17-9-8-16(27(28)29)19(22-17)15-6-4-3-5-7-15/h3-9H,10-13,21H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine?
1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine has a molecular weight of 393.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]pyrazol-4-amine is sourced from PubChem (CID 133493134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).