N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide

C18H18Cl2FN5O — CID 19339305

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)n(Cc2c(F)cccc2Cl)n1)n1cc(Cl)cn1
InChIInChI=1S/C18H18Cl2FN5O/c1-3-16(26-9-12(19)8-22-26)18(27)23-17-7-11(2)25(24-17)10-13-14(20)5-4-6-15(13)21/h4-9,16H,3,10H2,1-2H3,(H,23,24,27)
InChIKeyLLEWUEXMCGDLEM-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.47
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide (PubChem CID 19339305) has the molecular formula C18H18Cl2FN5O and a molecular weight of 410.28 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide
PubChem CID19339305
Molecular FormulaC18H18Cl2FN5O
Molecular Weight410.28 g/mol
Exact Mass409.09
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)n(Cc2c(F)cccc2Cl)n1)n1cc(Cl)cn1
InChIInChI=1S/C18H18Cl2FN5O/c1-3-16(26-9-12(19)8-22-26)18(27)23-17-7-11(2)25(24-17)10-13-14(20)5-4-6-15(13)21/h4-9,16H,3,10H2,1-2H3,(H,23,24,27)
InChIKeyLLEWUEXMCGDLEM-UHFFFAOYSA-N
XLogP4.47
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide 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-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide (CID 19339305) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide is CCC(C(=O)Nc1cc(C)n(Cc2c(F)cccc2Cl)n1)n1cc(Cl)cn1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide?
The InChIKey is LLEWUEXMCGDLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN5O/c1-3-16(26-9-12(19)8-22-26)18(27)23-17-7-11(2)25(24-17)10-13-14(20)5-4-6-15(13)21/h4-9,16H,3,10H2,1-2H3,(H,23,24,27).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide has a molecular weight of 410.28 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-chloropyrazol-1-yl)butanamide is sourced from PubChem (CID 19339305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).