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

C21H28ClFN4O — CID 58157063

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CCN2CCCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C21H28ClFN4O/c1-15-19(13-21(28)24-14-17-6-7-18(23)12-20(17)22)16(2)27(25-15)11-10-26-8-4-3-5-9-26/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,24,28)
InChIKeyXYINRPDNNRDMAZ-UHFFFAOYSA-N
MW406.93 g/mol
LogP3.64
Rot. Bonds7

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

N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide (PubChem CID 58157063) has the molecular formula C21H28ClFN4O and a molecular weight of 406.93 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide
PubChem CID58157063
Molecular FormulaC21H28ClFN4O
Molecular Weight406.93 g/mol
Exact Mass406.19
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CCN2CCCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C21H28ClFN4O/c1-15-19(13-21(28)24-14-17-6-7-18(23)12-20(17)22)16(2)27(25-15)11-10-26-8-4-3-5-9-26/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,24,28)
InChIKeyXYINRPDNNRDMAZ-UHFFFAOYSA-N
XLogP3.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.93
LogP ≤ 53.64
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-piperidin-1-ylethyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide (CID 58157063) is N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide is Cc1nn(CCN2CCCCC2)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide?
The InChIKey is XYINRPDNNRDMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN4O/c1-15-19(13-21(28)24-14-17-6-7-18(23)12-20(17)22)16(2)27(25-15)11-10-26-8-4-3-5-9-26/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,24,28).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrazol-4-yl]acetamide has a molecular weight of 406.93 g/mol, XLogP of 3.64, 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-piperidin-1-ylethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 58157063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).