2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide

C14H19F3N4O2 — CID 138008808

IUPAC2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide
SMILESCn1nc(C(=O)N2CCCC(CC(N)=O)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N4O2/c1-20-11(14(15,16)17)8-10(19-20)13(23)21-5-2-3-9(4-6-21)7-12(18)22/h8-9H,2-7H2,1H3,(H2,18,22)
InChIKeyDLACZDFEIJFCGQ-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.56
Rot. Bonds3

About 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide

2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide (PubChem CID 138008808) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide
PubChem CID138008808
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide
SMILESCn1nc(C(=O)N2CCCC(CC(N)=O)CC2)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N4O2/c1-20-11(14(15,16)17)8-10(19-20)13(23)21-5-2-3-9(4-6-21)7-12(18)22/h8-9H,2-7H2,1H3,(H2,18,22)
InChIKeyDLACZDFEIJFCGQ-UHFFFAOYSA-N
XLogP1.56
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-[4-(1,2,4-triazol-4-ylmethyl)piperidin-1-yl]methanone
CID 138008909
[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 166620287
[(3R,4R)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 110108164
[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-(4-pyrimidin-4-ylpiperidin-1-yl)methanone
CID 138008887
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19297129
2-[(4S)-1-(7-fluoroquinoxaline-6-carbonyl)azepan-4-yl]acetamide
CID 129489636
N,N-dicyclohexyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768386
2-[1-(2-ethylbenzoyl)azepan-4-yl]acetamide
CID 120963460
methyl 2-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]acetate
CID 169284591
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 93064592
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279474
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19279469

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide?
The IUPAC name of 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide (CID 138008808) is 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide.
What is the SMILES notation for 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide?
The canonical SMILES for 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide is Cn1nc(C(=O)N2CCCC(CC(N)=O)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide?
The InChIKey is DLACZDFEIJFCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-20-11(14(15,16)17)8-10(19-20)13(23)21-5-2-3-9(4-6-21)7-12(18)22/h8-9H,2-7H2,1H3,(H2,18,22).
What are the key properties of 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide?
2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide has a molecular weight of 332.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azepan-4-yl]acetamide is sourced from PubChem (CID 138008808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).