1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone

C27H31FN4O3 — CID 11554748

IUPAC1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCC2(c3ccccc3)C3COc4ccc(F)cc4C3=NN2C(C)=O)CC1
InChIInChI=1S/C27H31FN4O3/c1-19(33)31-15-13-30(14-16-31)12-6-11-27(21-7-4-3-5-8-21)24-18-35-25-10-9-22(28)17-23(25)26(24)29-32(27)20(2)34/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3
InChIKeyKEGWIADQYDQJNP-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone

1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone (PubChem CID 11554748) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
PubChem CID11554748
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCC2(c3ccccc3)C3COc4ccc(F)cc4C3=NN2C(C)=O)CC1
InChIInChI=1S/C27H31FN4O3/c1-19(33)31-15-13-30(14-16-31)12-6-11-27(21-7-4-3-5-8-21)24-18-35-25-10-9-22(28)17-23(25)26(24)29-32(27)20(2)34/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3
InChIKeyKEGWIADQYDQJNP-UHFFFAOYSA-N
XLogP3.24
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-1-[8-fluoro-3-(3-morpholin-4-ylpropyl)-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-2-yl]ethanone
CID 11547700
1-[(3R,3aR)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11662966
(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone
CID 68608149
1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11511616
methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
CID 68896352
1-[(3R,3aR)-8-fluoro-3-[3-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propyl]-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11504704
(3S,3aS)-8-fluoro-N-methyl-3-phenyl-N-(3-pyrrolidin-1-ylpropyl)-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxamide
CID 68593988
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
CID 68893890
1-[(3S,3aS)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11627449
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148
1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67215022
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11604316

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone (CID 11554748) is 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCC2(c3ccccc3)C3COc4ccc(F)cc4C3=NN2C(C)=O)CC1.
What is the InChIKey of 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone?
The InChIKey is KEGWIADQYDQJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-19(33)31-15-13-30(14-16-31)12-6-11-27(21-7-4-3-5-8-21)24-18-35-25-10-9-22(28)17-23(25)26(24)29-32(27)20(2)34/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3.
What are the key properties of 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone?
1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone has a molecular weight of 478.57 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11554748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).