N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine

C21H20Cl2N4O3 — CID 166343402

IUPACN-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine
SMILESCOc1ccc(Cl)cc1C(NC1CC(n2cc([N+](=O)[O-])cn2)C1)c1cccc(Cl)c1
InChIInChI=1S/C21H20Cl2N4O3/c1-30-20-6-5-15(23)8-19(20)21(13-3-2-4-14(22)7-13)25-16-9-17(10-16)26-12-18(11-24-26)27(28)29/h2-8,11-12,16-17,21,25H,9-10H2,1H3
InChIKeyVJMVUEKTHUHPCG-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.19
Rot. Bonds7

About N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine

N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine (PubChem CID 166343402) has the molecular formula C21H20Cl2N4O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine
PubChem CID166343402
Molecular FormulaC21H20Cl2N4O3
Molecular Weight447.32 g/mol
Exact Mass446.09
IUPAC NameN-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine
SMILESCOc1ccc(Cl)cc1C(NC1CC(n2cc([N+](=O)[O-])cn2)C1)c1cccc(Cl)c1
InChIInChI=1S/C21H20Cl2N4O3/c1-30-20-6-5-15(23)8-19(20)21(13-3-2-4-14(22)7-13)25-16-9-17(10-16)26-12-18(11-24-26)27(28)29/h2-8,11-12,16-17,21,25H,9-10H2,1H3
InChIKeyVJMVUEKTHUHPCG-UHFFFAOYSA-N
XLogP5.19
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.19
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine (CID 166343402) is N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine is COc1ccc(Cl)cc1C(NC1CC(n2cc([N+](=O)[O-])cn2)C1)c1cccc(Cl)c1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine?
The InChIKey is VJMVUEKTHUHPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3/c1-30-20-6-5-15(23)8-19(20)21(13-3-2-4-14(22)7-13)25-16-9-17(10-16)26-12-18(11-24-26)27(28)29/h2-8,11-12,16-17,21,25H,9-10H2,1H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine?
N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine has a molecular weight of 447.32 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)-(3-chlorophenyl)methyl]-3-(4-nitropyrazol-1-yl)cyclobutan-1-amine is sourced from PubChem (CID 166343402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).