1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine

C15H15Cl3N4O2 — CID 2948069

IUPAC1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine
SMILESO=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccc(Cl)cc2)c1N1CCCCC1
InChIInChI=1S/C15H15Cl3N4O2/c16-10-4-6-11(7-5-10)21-15(20-8-2-1-3-9-20)13(22(23)24)12(19-21)14(17)18/h4-7,14H,1-3,8-9H2
InChIKeyJWTVRFSSIAAJTG-UHFFFAOYSA-N
MW389.67 g/mol
LogP4.90
Rot. Bonds4

About 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine

1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine (PubChem CID 2948069) has the molecular formula C15H15Cl3N4O2 and a molecular weight of 389.67 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine
PubChem CID2948069
Molecular FormulaC15H15Cl3N4O2
Molecular Weight389.67 g/mol
Exact Mass388.03
IUPAC Name1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine
SMILESO=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccc(Cl)cc2)c1N1CCCCC1
InChIInChI=1S/C15H15Cl3N4O2/c16-10-4-6-11(7-5-10)21-15(20-8-2-1-3-9-20)13(22(23)24)12(19-21)14(17)18/h4-7,14H,1-3,8-9H2
InChIKeyJWTVRFSSIAAJTG-UHFFFAOYSA-N
XLogP4.90
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine (CID 2948069) is 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine is O=[N+]([O-])c1c(C(Cl)Cl)nn(-c2ccc(Cl)cc2)c1N1CCCCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine?
The InChIKey is JWTVRFSSIAAJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N4O2/c16-10-4-6-11(7-5-10)21-15(20-8-2-1-3-9-20)13(22(23)24)12(19-21)14(17)18/h4-7,14H,1-3,8-9H2.
What are the key properties of 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine?
1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine has a molecular weight of 389.67 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-(dichloromethyl)-4-nitropyrazol-5-yl]piperidine is sourced from PubChem (CID 2948069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).