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

C20H21N5O3 — CID 3749455

IUPAC2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
SMILESCOc1ccc(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)cc1
InChIInChI=1S/C20H21N5O3/c1-28-16-6-4-14(5-7-16)17-13-18(23-22-17)15-8-11-24(12-9-15)20-19(25(26)27)3-2-10-21-20/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,23)
InChIKeyRXYLMVYPPGECAL-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.77
Rot. Bonds5

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

2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine (PubChem CID 3749455) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
PubChem CID3749455
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine
SMILESCOc1ccc(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)cc1
InChIInChI=1S/C20H21N5O3/c1-28-16-6-4-14(5-7-16)17-13-18(23-22-17)15-8-11-24(12-9-15)20-19(25(26)27)3-2-10-21-20/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,23)
InChIKeyRXYLMVYPPGECAL-UHFFFAOYSA-N
XLogP3.77
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-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-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine (CID 3749455) is 2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine is COc1ccc(-c2cc(C3CCN(c4ncccc4[N+](=O)[O-])CC3)[nH]n2)cc1.
What is the InChIKey of 2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
The InChIKey is RXYLMVYPPGECAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-28-16-6-4-14(5-7-16)17-13-18(23-22-17)15-8-11-24(12-9-15)20-19(25(26)27)3-2-10-21-20/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine?
2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine has a molecular weight of 379.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 3749455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).