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

C20H20ClFN4O — CID 118560586

IUPACN-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(Cl)c(F)c3)n2)cc1
InChIInChI=1S/C20H20ClFN4O/c1-25(2)16-6-3-14(4-7-16)12-20(27)23-19-9-10-26(24-19)13-15-5-8-17(21)18(22)11-15/h3-11H,12-13H2,1-2H3,(H,23,24,27)
InChIKeyVNXIGCAGDBGVFJ-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.97
Rot. Bonds6

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

N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (PubChem CID 118560586) has the molecular formula C20H20ClFN4O and a molecular weight of 386.86 g/mol. Its IUPAC name is N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
PubChem CID118560586
Molecular FormulaC20H20ClFN4O
Molecular Weight386.86 g/mol
Exact Mass386.13
IUPAC NameN-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(Cl)c(F)c3)n2)cc1
InChIInChI=1S/C20H20ClFN4O/c1-25(2)16-6-3-14(4-7-16)12-20(27)23-19-9-10-26(24-19)13-15-5-8-17(21)18(22)11-15/h3-11H,12-13H2,1-2H3,(H,23,24,27)
InChIKeyVNXIGCAGDBGVFJ-UHFFFAOYSA-N
XLogP3.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560290
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560794
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560399
2-[6-[cyclopropylmethyl(methyl)amino]-3-pyridinyl]-N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 126740678
N-[1-[(3-cyano-4-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(2-cyanopropan-2-yl)phenyl]acetamide
CID 118560452
3,4-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 1224524
1-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470701
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-ethyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19284975
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-pyridin-2-ylphenyl)acetamide
CID 118560230
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]urea
CID 19405812
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19523573

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide (CID 118560586) is N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(Cl)c(F)c3)n2)cc1.
What is the InChIKey of N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is VNXIGCAGDBGVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O/c1-25(2)16-6-3-14(4-7-16)12-20(27)23-19-9-10-26(24-19)13-15-5-8-17(21)18(22)11-15/h3-11H,12-13H2,1-2H3,(H,23,24,27).
What are the key properties of N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide?
N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 386.86 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 118560586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).