4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine

C21H21ClN4O2 — CID 1486809

IUPAC4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H21ClN4O2/c22-18-5-3-16(4-6-18)20-13-21(24-23-20)17-9-11-25(12-10-17)14-15-1-7-19(8-2-15)26(27)28/h1-8,13,17H,9-12,14H2,(H,23,24)
InChIKeyPKBSWSHIWDZTNJ-UHFFFAOYSA-N
MW396.88 g/mol
LogP5.02
Rot. Bonds5

About 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine

4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine (PubChem CID 1486809) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine
PubChem CID1486809
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H21ClN4O2/c22-18-5-3-16(4-6-18)20-13-21(24-23-20)17-9-11-25(12-10-17)14-15-1-7-19(8-2-15)26(27)28/h1-8,13,17H,9-12,14H2,(H,23,24)
InChIKeyPKBSWSHIWDZTNJ-UHFFFAOYSA-N
XLogP5.02
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271
2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione
CID 10002656
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
6-chloro-2-[[4-(3-pyridin-3-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]quinazoline
CID 177177240
1-[(4-chlorophenyl)methyl]-N-[(4-nitrophenyl)methylideneamino]piperidine-4-carboxamide
CID 1273677
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 55699983
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
4-cyclopentyl-2-methyl-5-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121117990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine?
The IUPAC name of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine (CID 1486809) is 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine is O=[N+]([O-])c1ccc(CN2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine?
The InChIKey is PKBSWSHIWDZTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-18-5-3-16(4-6-18)20-13-21(24-23-20)17-9-11-25(12-10-17)14-15-1-7-19(8-2-15)26(27)28/h1-8,13,17H,9-12,14H2,(H,23,24).
What are the key properties of 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine?
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine has a molecular weight of 396.88 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(4-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 1486809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).