N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide

C20H26ClFN4O2 — CID 58157071

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCCN(CC)C(=O)Cn1nc(C)c(CC(=O)NCc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C20H26ClFN4O2/c1-5-25(6-2)20(28)12-26-14(4)17(13(3)24-26)10-19(27)23-11-15-7-8-16(22)9-18(15)21/h7-9H,5-6,10-12H2,1-4H3,(H,23,27)
InChIKeyQKOACKPTVOBMSJ-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.02
Rot. Bonds8

About N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 58157071) has the molecular formula C20H26ClFN4O2 and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID58157071
Molecular FormulaC20H26ClFN4O2
Molecular Weight408.91 g/mol
Exact Mass408.17
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCCN(CC)C(=O)Cn1nc(C)c(CC(=O)NCc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C20H26ClFN4O2/c1-5-25(6-2)20(28)12-26-14(4)17(13(3)24-26)10-19(27)23-11-15-7-8-16(22)9-18(15)21/h7-9H,5-6,10-12H2,1-4H3,(H,23,27)
InChIKeyQKOACKPTVOBMSJ-UHFFFAOYSA-N
XLogP3.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 58157071) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide is CCN(CC)C(=O)Cn1nc(C)c(CC(=O)NCc2ccc(F)cc2Cl)c1C.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is QKOACKPTVOBMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O2/c1-5-25(6-2)20(28)12-26-14(4)17(13(3)24-26)10-19(27)23-11-15-7-8-16(22)9-18(15)21/h7-9H,5-6,10-12H2,1-4H3,(H,23,27).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 408.91 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 58157071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).