N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide

C20H20ClN3O2 — CID 55947027

IUPACN-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C20H20ClN3O2/c1-24(12-5-13-26-17-10-8-16(21)9-11-17)20(25)18-14-22-23-19(18)15-6-3-2-4-7-15/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,23)
InChIKeySBSDRLBEKSXDHZ-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.27
Rot. Bonds7

About N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide

N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 55947027) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID55947027
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC NameN-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C20H20ClN3O2/c1-24(12-5-13-26-17-10-8-16(21)9-11-17)20(25)18-14-22-23-19(18)15-6-3-2-4-7-15/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,23)
InChIKeySBSDRLBEKSXDHZ-UHFFFAOYSA-N
XLogP4.27
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide (CID 55947027) is N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide is CN(CCCOc1ccc(Cl)cc1)C(=O)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is SBSDRLBEKSXDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-24(12-5-13-26-17-10-8-16(21)9-11-17)20(25)18-14-22-23-19(18)15-6-3-2-4-7-15/h2-4,6-11,14H,5,12-13H2,1H3,(H,22,23).
What are the key properties of N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide?
N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)propyl]-N-methyl-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 55947027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).