5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole

C7H10ClN3O2 — CID 66022836

IUPAC5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H10ClN3O2/c1-4(2)10-7(8)6(11(12)13)5(3)9-10/h4H,1-3H3
InChIKeyFJVYCVAGFODTJU-UHFFFAOYSA-N
MW203.63 g/mol
LogP2.33
Rot. Bonds2

About 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole

5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole (PubChem CID 66022836) has the molecular formula C7H10ClN3O2 and a molecular weight of 203.63 g/mol. Its IUPAC name is 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole
PubChem CID66022836
Molecular FormulaC7H10ClN3O2
Molecular Weight203.63 g/mol
Exact Mass203.05
IUPAC Name5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H10ClN3O2/c1-4(2)10-7(8)6(11(12)13)5(3)9-10/h4H,1-3H3
InChIKeyFJVYCVAGFODTJU-UHFFFAOYSA-N
XLogP2.33
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The IUPAC name of 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole (CID 66022836) is 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The canonical SMILES for 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole is Cc1nn(C(C)C)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The InChIKey is FJVYCVAGFODTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O2/c1-4(2)10-7(8)6(11(12)13)5(3)9-10/h4H,1-3H3.
What are the key properties of 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole?
5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole has a molecular weight of 203.63 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-4-nitro-1-propan-2-ylpyrazole is sourced from PubChem (CID 66022836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).