3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide

C18H21F2N5O2 — CID 146095396

IUPAC3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCN(C(=O)c3ccnn3CC(F)F)CC2)c1
InChIInChI=1S/C18H21F2N5O2/c19-16(20)12-25-15(4-5-22-25)18(27)24-8-6-23(7-9-24)11-13-2-1-3-14(10-13)17(21)26/h1-5,10,16H,6-9,11-12H2,(H2,21,26)
InChIKeyKXGNFYXJJOAVIJ-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.21
Rot. Bonds6

About 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide

3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide (PubChem CID 146095396) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
PubChem CID146095396
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Name3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCN(C(=O)c3ccnn3CC(F)F)CC2)c1
InChIInChI=1S/C18H21F2N5O2/c19-16(20)12-25-15(4-5-22-25)18(27)24-8-6-23(7-9-24)11-13-2-1-3-14(10-13)17(21)26/h1-5,10,16H,6-9,11-12H2,(H2,21,26)
InChIKeyKXGNFYXJJOAVIJ-UHFFFAOYSA-N
XLogP1.21
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
2-[5-(4-benzylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482322
2-[5-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19482542
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19479146
[2-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479147
3-(1,4-diazepan-1-ylmethyl)benzamide;hydrochloride
CID 119906487
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 19479124
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-pyridazin-3-ylmethanone
CID 70730781
2-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]pyrazole-3-carboxylic acid
CID 19485605

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide (CID 146095396) is 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide is NC(=O)c1cccc(CN2CCN(C(=O)c3ccnn3CC(F)F)CC2)c1.
What is the InChIKey of 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
The InChIKey is KXGNFYXJJOAVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/c19-16(20)12-25-15(4-5-22-25)18(27)24-8-6-23(7-9-24)11-13-2-1-3-14(10-13)17(21)26/h1-5,10,16H,6-9,11-12H2,(H2,21,26).
What are the key properties of 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide?
3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 377.40 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,2-difluoroethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 146095396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).