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

C20H26ClFN4O — CID 58157026

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CCN2CCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C20H26ClFN4O/c1-14-18(15(2)26(24-14)10-9-25-7-3-4-8-25)12-20(27)23-13-16-5-6-17(22)11-19(16)21/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,23,27)
InChIKeyVXZLQLSKMSLTMN-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.25
Rot. Bonds7

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

N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide (PubChem CID 58157026) has the molecular formula C20H26ClFN4O and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide
PubChem CID58157026
Molecular FormulaC20H26ClFN4O
Molecular Weight392.91 g/mol
Exact Mass392.18
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CCN2CCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C20H26ClFN4O/c1-14-18(15(2)26(24-14)10-9-25-7-3-4-8-25)12-20(27)23-13-16-5-6-17(22)11-19(16)21/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,23,27)
InChIKeyVXZLQLSKMSLTMN-UHFFFAOYSA-N
XLogP3.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.25
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-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide (CID 58157026) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide is Cc1nn(CCN2CCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide?
The InChIKey is VXZLQLSKMSLTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O/c1-14-18(15(2)26(24-14)10-9-25-7-3-4-8-25)12-20(27)23-13-16-5-6-17(22)11-19(16)21/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide has a molecular weight of 392.91 g/mol, XLogP of 3.25, 7 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-[3,5-dimethyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 58157026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).