N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide

C23H26Cl2N4O2 — CID 87698735

IUPACN-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide
SMILESC[C@@H]1C(C(=O)[NH+]([O-])N2CCCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N4O2/c1-16-21(23(30)29(31)27-14-6-2-3-7-15-27)26-28(20-9-5-4-8-19(20)25)22(16)17-10-12-18(24)13-11-17/h4-5,8-13,16,22,29H,2-3,6-7,14-15H2,1H3/t16-,22+/m1/s1
InChIKeyBRVPJNPGSXSLBQ-ZHRRBRCNSA-N
MW461.39 g/mol
LogP4.25
Rot. Bonds4

About N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide

N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide (PubChem CID 87698735) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide.

Molecular Properties

Compound NameN-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide
PubChem CID87698735
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC NameN-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide
SMILESC[C@@H]1C(C(=O)[NH+]([O-])N2CCCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N4O2/c1-16-21(23(30)29(31)27-14-6-2-3-7-15-27)26-28(20-9-5-4-8-19(20)25)22(16)17-10-12-18(24)13-11-17/h4-5,8-13,16,22,29H,2-3,6-7,14-15H2,1H3/t16-,22+/m1/s1
InChIKeyBRVPJNPGSXSLBQ-ZHRRBRCNSA-N
XLogP4.25
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide?
The IUPAC name of N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide (CID 87698735) is N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide.
What is the SMILES notation for N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide?
The canonical SMILES for N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide is C[C@@H]1C(C(=O)[NH+]([O-])N2CCCCCC2)=NN(c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide?
The InChIKey is BRVPJNPGSXSLBQ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2/c1-16-21(23(30)29(31)27-14-6-2-3-7-15-27)26-28(20-9-5-4-8-19(20)25)22(16)17-10-12-18(24)13-11-17/h4-5,8-13,16,22,29H,2-3,6-7,14-15H2,1H3/t16-,22+/m1/s1.
What are the key properties of N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide?
N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide has a molecular weight of 461.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide is sourced from PubChem (CID 87698735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).