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

C22H27FN4O2 — CID 126791448

IUPAC4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one
SMILESCCCN1CCCN(C(=O)c2nn(-c3ccc(C)cc3F)c3c2CCC3)CC1=O
InChIInChI=1S/C22H27FN4O2/c1-3-10-25-11-5-12-26(14-20(25)28)22(29)21-16-6-4-7-18(16)27(24-21)19-9-8-15(2)13-17(19)23/h8-9,13H,3-7,10-12,14H2,1-2H3
InChIKeyYNGRQZSZULGNSP-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.89
Rot. Bonds4

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

4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one (PubChem CID 126791448) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one
PubChem CID126791448
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one
SMILESCCCN1CCCN(C(=O)c2nn(-c3ccc(C)cc3F)c3c2CCC3)CC1=O
InChIInChI=1S/C22H27FN4O2/c1-3-10-25-11-5-12-26(14-20(25)28)22(29)21-16-6-4-7-18(16)27(24-21)19-9-8-15(2)13-17(19)23/h8-9,13H,3-7,10-12,14H2,1-2H3
InChIKeyYNGRQZSZULGNSP-UHFFFAOYSA-N
XLogP2.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1,4-diazepan-2-one
CID 126789297
(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-(2-fluoro-4-methylphenyl)-N-methyl-N-pyrrolidin-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119551636
1-[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119349631

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one?
The IUPAC name of 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one (CID 126791448) is 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one is CCCN1CCCN(C(=O)c2nn(-c3ccc(C)cc3F)c3c2CCC3)CC1=O.
What is the InChIKey of 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one?
The InChIKey is YNGRQZSZULGNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-3-10-25-11-5-12-26(14-20(25)28)22(29)21-16-6-4-7-18(16)27(24-21)19-9-8-15(2)13-17(19)23/h8-9,13H,3-7,10-12,14H2,1-2H3.
What are the key properties of 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one?
4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one has a molecular weight of 398.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-1-propyl-1,4-diazepan-2-one is sourced from PubChem (CID 126791448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).