2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine

C19H18ClN5O2 — CID 3568514

IUPAC2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C19H18ClN5O2/c20-15-5-3-13(4-6-15)16-12-17(23-22-16)14-7-10-24(11-8-14)19-18(25(26)27)2-1-9-21-19/h1-6,9,12,14H,7-8,10-11H2,(H,22,23)
InChIKeyKTBYYFABLDEWPS-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.42
Rot. Bonds4

About 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine

2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine (PubChem CID 3568514) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
PubChem CID3568514
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C19H18ClN5O2/c20-15-5-3-13(4-6-15)16-12-17(23-22-16)14-7-10-24(11-8-14)19-18(25(26)27)2-1-9-21-19/h1-6,9,12,14H,7-8,10-11H2,(H,22,23)
InChIKeyKTBYYFABLDEWPS-UHFFFAOYSA-N
XLogP4.42
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.42
H-Bond Donors ≤ 51
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'}

Analyze 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine (CID 3568514) is 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine is O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The InChIKey is KTBYYFABLDEWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c20-15-5-3-13(4-6-15)16-12-17(23-22-16)14-7-10-24(11-8-14)19-18(25(26)27)2-1-9-21-19/h1-6,9,12,14H,7-8,10-11H2,(H,22,23).
What are the key properties of 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine has a molecular weight of 383.84 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 3568514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).