(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C18H19N7O3 — CID 16962649

IUPAC(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N7O3/c1-12-4-3-5-13(15(12)25(27)28)18(26)24-8-6-23(7-9-24)17-14-10-21-22(2)16(14)19-11-20-17/h3-5,10-11H,6-9H2,1-2H3
InChIKeyGYSJHCGQALFGFF-UHFFFAOYSA-N
MW381.40 g/mol
LogP1.54
Rot. Bonds3

About (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone

(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 16962649) has the molecular formula C18H19N7O3 and a molecular weight of 381.40 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID16962649
Molecular FormulaC18H19N7O3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Name(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N7O3/c1-12-4-3-5-13(15(12)25(27)28)18(26)24-8-6-23(7-9-24)17-14-10-21-22(2)16(14)19-11-20-17/h3-5,10-11H,6-9H2,1-2H3
InChIKeyGYSJHCGQALFGFF-UHFFFAOYSA-N
XLogP1.54
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
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 (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 16962649) is (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is GYSJHCGQALFGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3/c1-12-4-3-5-13(15(12)25(27)28)18(26)24-8-6-23(7-9-24)17-14-10-21-22(2)16(14)19-11-20-17/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
(3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 381.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrophenyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16962649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).