2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide

C21H28N4O2 — CID 39513536

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C21H28N4O2/c1-16-19(17(2)25(23-16)18-9-5-3-6-10-18)15-20(26)22-12-14-24-13-8-4-7-11-21(24)27/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3,(H,22,26)
InChIKeyLNZRXCFZFJXHTR-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.55
Rot. Bonds6

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide (PubChem CID 39513536) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide
PubChem CID39513536
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C21H28N4O2/c1-16-19(17(2)25(23-16)18-9-5-3-6-10-18)15-20(26)22-12-14-24-13-8-4-7-11-21(24)27/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3,(H,22,26)
InChIKeyLNZRXCFZFJXHTR-UHFFFAOYSA-N
XLogP2.55
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143283
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-prop-2-ynylacetamide
CID 46418937
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]cyclohexanecarbohydrazide
CID 9327240
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 34050863
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 134013955
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55934209
N-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]-2-phenylacetamide
CID 78802507
N-[(4-bromophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106227
2-(4-bromophenyl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide
CID 39515430
2-(2-methylphenoxy)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
CID 110722802
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9269421
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide (CID 39513536) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide is Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCN1CCCCCC1=O.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide?
The InChIKey is LNZRXCFZFJXHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-19(17(2)25(23-16)18-9-5-3-6-10-18)15-20(26)22-12-14-24-13-8-4-7-11-21(24)27/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3,(H,22,26).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide has a molecular weight of 368.48 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide is sourced from PubChem (CID 39513536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).