azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

C20H20F2N4O — CID 86206810

IUPACazepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2F)c1-n1cccc1)N1CCCCCC1
InChIInChI=1S/C20H20F2N4O/c21-15-7-8-18(17(22)13-15)26-19(24-9-5-6-10-24)16(14-23-26)20(27)25-11-3-1-2-4-12-25/h5-10,13-14H,1-4,11-12H2
InChIKeyDDMXZSXTOZDCAK-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.96
Rot. Bonds3

About azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone

azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (PubChem CID 86206810) has the molecular formula C20H20F2N4O and a molecular weight of 370.40 g/mol. Its IUPAC name is azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
PubChem CID86206810
Molecular FormulaC20H20F2N4O
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Nameazepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2F)c1-n1cccc1)N1CCCCCC1
InChIInChI=1S/C20H20F2N4O/c21-15-7-8-18(17(22)13-15)26-19(24-9-5-6-10-24)16(14-23-26)20(27)25-11-3-1-2-4-12-25/h5-10,13-14H,1-4,11-12H2
InChIKeyDDMXZSXTOZDCAK-UHFFFAOYSA-N
XLogP3.96
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromo-2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 51053912
[1-(2-chloro-5-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-morpholin-4-ylmethanone
CID 51054141
azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936773
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55577511
methyl 3-[[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]propanoate
CID 86207143
(4-cyclohexylpiperazin-1-yl)-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20915390
1-(2,4-difluorophenyl)-N-pyridin-3-yl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51052884
ethyl (3S)-1-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92707464
[4-(cyclopropylmethyl)piperazin-1-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 55890675
ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 51935623

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone (CID 86206810) is azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is O=C(c1cnn(-c2ccc(F)cc2F)c1-n1cccc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
The InChIKey is DDMXZSXTOZDCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O/c21-15-7-8-18(17(22)13-15)26-19(24-9-5-6-10-24)16(14-23-26)20(27)25-11-3-1-2-4-12-25/h5-10,13-14H,1-4,11-12H2.
What are the key properties of azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone?
azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone has a molecular weight of 370.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 86206810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).