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

C20H28ClFN4O — CID 58157040

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCCN(CC)CCn1nc(C)c(CC(=O)NCc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C20H28ClFN4O/c1-5-25(6-2)9-10-26-15(4)18(14(3)24-26)12-20(27)23-13-16-7-8-17(22)11-19(16)21/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,23,27)
InChIKeyAFCVRHQPJLQSJS-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.49
Rot. Bonds9

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

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 58157040) 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-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID58157040
Molecular FormulaC20H28ClFN4O
Molecular Weight394.92 g/mol
Exact Mass394.19
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCCN(CC)CCn1nc(C)c(CC(=O)NCc2ccc(F)cc2Cl)c1C
InChIInChI=1S/C20H28ClFN4O/c1-5-25(6-2)9-10-26-15(4)18(14(3)24-26)12-20(27)23-13-16-7-8-17(22)11-19(16)21/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,23,27)
InChIKeyAFCVRHQPJLQSJS-UHFFFAOYSA-N
XLogP3.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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CID 25063628
CID 25063628

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 58157040) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide is CCN(CC)CCn1nc(C)c(CC(=O)NCc2ccc(F)cc2Cl)c1C.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is AFCVRHQPJLQSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN4O/c1-5-25(6-2)9-10-26-15(4)18(14(3)24-26)12-20(27)23-13-16-7-8-17(22)11-19(16)21/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,23,27).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(diethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 394.92 g/mol, XLogP of 3.49, 9 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)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 58157040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).