N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

C21H22F2N4O2 — CID 118560394

IUPACN-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)F)cc3)n2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-26(2)17-7-3-15(4-8-17)13-20(28)24-19-11-12-27(25-19)14-16-5-9-18(10-6-16)29-21(22)23/h3-12,21H,13-14H2,1-2H3,(H,24,25,28)
InChIKeyKEVRFMSQVMILBS-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.78
Rot. Bonds8

About N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide

N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 118560394) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID118560394
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC NameN-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)F)cc3)n2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-26(2)17-7-3-15(4-8-17)13-20(28)24-19-11-12-27(25-19)14-16-5-9-18(10-6-16)29-21(22)23/h3-12,21H,13-14H2,1-2H3,(H,24,25,28)
InChIKeyKEVRFMSQVMILBS-UHFFFAOYSA-N
XLogP3.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (CID 118560394) is N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(OC(F)F)cc3)n2)cc1.
What is the InChIKey of N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is KEVRFMSQVMILBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-26(2)17-7-3-15(4-8-17)13-20(28)24-19-11-12-27(25-19)14-16-5-9-18(10-6-16)29-21(22)23/h3-12,21H,13-14H2,1-2H3,(H,24,25,28).
What are the key properties of N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 400.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 118560394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).