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

C19H17Cl2N5O2 — CID 3693540

IUPAC2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIInChI=1S/C19H17Cl2N5O2/c20-13-3-4-14(15(21)10-13)17-11-16(23-24-17)12-5-8-25(9-6-12)19-18(26(27)28)2-1-7-22-19/h1-4,7,10-12H,5-6,8-9H2,(H,23,24)
InChIKeyYRZFCIYJGPXHAI-UHFFFAOYSA-N
MW418.28 g/mol
LogP5.07
Rot. Bonds4

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

2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine (PubChem CID 3693540) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
PubChem CID3693540
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIInChI=1S/C19H17Cl2N5O2/c20-13-3-4-14(15(21)10-13)17-11-16(23-24-17)12-5-8-25(9-6-12)19-18(26(27)28)2-1-7-22-19/h1-4,7,10-12H,5-6,8-9H2,(H,23,24)
InChIKeyYRZFCIYJGPXHAI-UHFFFAOYSA-N
XLogP5.07
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine (CID 3693540) is 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine is O=[N+]([O-])c1cccnc1N1CCC(c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1.
What is the InChIKey of 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The InChIKey is YRZFCIYJGPXHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c20-13-3-4-14(15(21)10-13)17-11-16(23-24-17)12-5-8-25(9-6-12)19-18(26(27)28)2-1-7-22-19/h1-4,7,10-12H,5-6,8-9H2,(H,23,24).
What are the key properties of 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine has a molecular weight of 418.28 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 3693540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).