5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine

C17H17ClN4O2 — CID 150892187

IUPAC5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine
SMILESCCCN1C=C(n2cc(-c3ccc([N+](=O)[O-])cc3Cl)cn2)C=CC1
InChIInChI=1S/C17H17ClN4O2/c1-2-7-20-8-3-4-15(12-20)21-11-13(10-19-21)16-6-5-14(22(23)24)9-17(16)18/h3-6,9-12H,2,7-8H2,1H3
InChIKeyKYFYJQJEKHAXEZ-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.19
Rot. Bonds5

About 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine

5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine (PubChem CID 150892187) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine.

Molecular Properties

Compound Name5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine
PubChem CID150892187
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine
SMILESCCCN1C=C(n2cc(-c3ccc([N+](=O)[O-])cc3Cl)cn2)C=CC1
InChIInChI=1S/C17H17ClN4O2/c1-2-7-20-8-3-4-15(12-20)21-11-13(10-19-21)16-6-5-14(22(23)24)9-17(16)18/h3-6,9-12H,2,7-8H2,1H3
InChIKeyKYFYJQJEKHAXEZ-UHFFFAOYSA-N
XLogP4.19
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.19
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 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine?
The IUPAC name of 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine (CID 150892187) is 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine.
What is the SMILES notation for 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine?
The canonical SMILES for 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine is CCCN1C=C(n2cc(-c3ccc([N+](=O)[O-])cc3Cl)cn2)C=CC1.
What is the InChIKey of 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine?
The InChIKey is KYFYJQJEKHAXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-2-7-20-8-3-4-15(12-20)21-11-13(10-19-21)16-6-5-14(22(23)24)9-17(16)18/h3-6,9-12H,2,7-8H2,1H3.
What are the key properties of 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine?
5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine has a molecular weight of 344.80 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloro-4-nitrophenyl)pyrazol-1-yl]-1-propyl-2H-pyridine is sourced from PubChem (CID 150892187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).