5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole

C13H13Cl2N3O2 — CID 66014301

IUPAC5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
SMILESCCCc1nn(Cc2cccc(Cl)c2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13Cl2N3O2/c1-2-4-11-12(18(19)20)13(15)17(16-11)8-9-5-3-6-10(14)7-9/h3,5-7H,2,4,8H2,1H3
InChIKeyYOEFDBRTIZEPES-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.10
Rot. Bonds5

About 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole

5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole (PubChem CID 66014301) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole.

Molecular Properties

Compound Name5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
PubChem CID66014301
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
SMILESCCCc1nn(Cc2cccc(Cl)c2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13Cl2N3O2/c1-2-4-11-12(18(19)20)13(15)17(16-11)8-9-5-3-6-10(14)7-9/h3,5-7H,2,4,8H2,1H3
InChIKeyYOEFDBRTIZEPES-UHFFFAOYSA-N
XLogP4.10
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.10
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-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole?
The IUPAC name of 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole (CID 66014301) is 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole.
What is the SMILES notation for 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole?
The canonical SMILES for 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole is CCCc1nn(Cc2cccc(Cl)c2)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole?
The InChIKey is YOEFDBRTIZEPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-2-4-11-12(18(19)20)13(15)17(16-11)8-9-5-3-6-10(14)7-9/h3,5-7H,2,4,8H2,1H3.
What are the key properties of 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole?
5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole has a molecular weight of 314.17 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole is sourced from PubChem (CID 66014301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).