1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one

C21H25FN4O2 — CID 126789297

IUPAC1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one
SMILESCCN1CCCN(C(=O)c2nn(-c3ccc(C)cc3F)c3c2CCC3)CC1=O
InChIInChI=1S/C21H25FN4O2/c1-3-24-10-5-11-25(13-19(24)27)21(28)20-15-6-4-7-17(15)26(23-20)18-9-8-14(2)12-16(18)22/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyDPULJGJIIIGVJQ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.50
Rot. Bonds3

About 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one

1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one (PubChem CID 126789297) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one
PubChem CID126789297
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one
SMILESCCN1CCCN(C(=O)c2nn(-c3ccc(C)cc3F)c3c2CCC3)CC1=O
InChIInChI=1S/C21H25FN4O2/c1-3-24-10-5-11-25(13-19(24)27)21(28)20-15-6-4-7-17(15)26(23-20)18-9-8-14(2)12-16(18)22/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyDPULJGJIIIGVJQ-UHFFFAOYSA-N
XLogP2.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one
CID 126791448
(3-aminopiperidin-1-yl)-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119378821
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 120656035
1-(2-fluoro-4-methylphenyl)-N-(2-piperazin-1-ylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119446402
1-(2-fluoro-4-methylphenyl)-N-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119501486
(3R,4R)-4-cyclopropyl-1-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978343
1-(2-fluoro-4-methylphenyl)-N-[3-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119431145
1-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 28974111
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119517635
1-(2-fluoro-4-methylphenyl)-N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120830166
1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119349631
1-[[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119350616

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one (CID 126789297) is 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one is CCN1CCCN(C(=O)c2nn(-c3ccc(C)cc3F)c3c2CCC3)CC1=O.
What is the InChIKey of 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one?
The InChIKey is DPULJGJIIIGVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-3-24-10-5-11-25(13-19(24)27)21(28)20-15-6-4-7-17(15)26(23-20)18-9-8-14(2)12-16(18)22/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one?
1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one has a molecular weight of 384.46 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 126789297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).