N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide

C20H28ClFN4O — CID 58157006

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide
SMILESCc1nn(CCNCC(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C20H28ClFN4O/c1-13(2)11-23-7-8-26-15(4)18(14(3)25-26)10-20(27)24-12-16-5-6-17(22)9-19(16)21/h5-6,9,13,23H,7-8,10-12H2,1-4H3,(H,24,27)
InChIKeyGZZGISQWOBSYDT-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.40
Rot. Bonds9

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide (PubChem CID 58157006) has the molecular formula C20H28ClFN4O and a molecular weight of 394.92 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide
PubChem CID58157006
Molecular FormulaC20H28ClFN4O
Molecular Weight394.92 g/mol
Exact Mass394.19
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide
SMILESCc1nn(CCNCC(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C20H28ClFN4O/c1-13(2)11-23-7-8-26-15(4)18(14(3)25-26)10-20(27)24-12-16-5-6-17(22)9-19(16)21/h5-6,9,13,23H,7-8,10-12H2,1-4H3,(H,24,27)
InChIKeyGZZGISQWOBSYDT-UHFFFAOYSA-N
XLogP3.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide (CID 58157006) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide is Cc1nn(CCNCC(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide?
The InChIKey is GZZGISQWOBSYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN4O/c1-13(2)11-23-7-8-26-15(4)18(14(3)25-26)10-20(27)24-12-16-5-6-17(22)9-19(16)21/h5-6,9,13,23H,7-8,10-12H2,1-4H3,(H,24,27).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide has a molecular weight of 394.92 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[2-(2-methylpropylamino)ethyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 58157006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).