3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile

C13H11ClN4O2 — CID 66021591

IUPAC3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile
SMILESCCCc1nn(-c2cccc(C#N)c2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O2/c1-2-4-11-12(18(19)20)13(14)17(16-11)10-6-3-5-9(7-10)8-15/h3,5-7H,2,4H2,1H3
InChIKeyFSXGZBLEAMOMIY-UHFFFAOYSA-N
MW290.71 g/mol
LogP3.26
Rot. Bonds4

About 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile

3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile (PubChem CID 66021591) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile
PubChem CID66021591
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Name3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile
SMILESCCCc1nn(-c2cccc(C#N)c2)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN4O2/c1-2-4-11-12(18(19)20)13(14)17(16-11)10-6-3-5-9(7-10)8-15/h3,5-7H,2,4H2,1H3
InChIKeyFSXGZBLEAMOMIY-UHFFFAOYSA-N
XLogP3.26
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile?
The IUPAC name of 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile (CID 66021591) is 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile is CCCc1nn(-c2cccc(C#N)c2)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile?
The InChIKey is FSXGZBLEAMOMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-2-4-11-12(18(19)20)13(14)17(16-11)10-6-3-5-9(7-10)8-15/h3,5-7H,2,4H2,1H3.
What are the key properties of 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile?
3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile has a molecular weight of 290.71 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-nitro-3-propylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 66021591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).