4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine

C12H14ClN5O2 — CID 79822764

IUPAC4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine
SMILESCc1cc(-n2nc(C(C)C)c([N+](=O)[O-])c2Cl)nc(C)n1
InChIInChI=1S/C12H14ClN5O2/c1-6(2)10-11(18(19)20)12(13)17(16-10)9-5-7(3)14-8(4)15-9/h5-6H,1-4H3
InChIKeyPGBYLJQTMDBMHM-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.96
Rot. Bonds3

About 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine

4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine (PubChem CID 79822764) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine
PubChem CID79822764
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Name4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine
SMILESCc1cc(-n2nc(C(C)C)c([N+](=O)[O-])c2Cl)nc(C)n1
InChIInChI=1S/C12H14ClN5O2/c1-6(2)10-11(18(19)20)12(13)17(16-10)9-5-7(3)14-8(4)15-9/h5-6H,1-4H3
InChIKeyPGBYLJQTMDBMHM-UHFFFAOYSA-N
XLogP2.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine?
The IUPAC name of 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine (CID 79822764) is 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine?
The canonical SMILES for 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine is Cc1cc(-n2nc(C(C)C)c([N+](=O)[O-])c2Cl)nc(C)n1.
What is the InChIKey of 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine?
The InChIKey is PGBYLJQTMDBMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-6(2)10-11(18(19)20)12(13)17(16-10)9-5-7(3)14-8(4)15-9/h5-6H,1-4H3.
What are the key properties of 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine?
4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine has a molecular weight of 295.73 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-nitro-3-propan-2-ylpyrazol-1-yl)-2,6-dimethylpyrimidine is sourced from PubChem (CID 79822764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).