9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C25H28F2N4O4 — CID 158558529

IUPAC9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)CCc1cc(F)cc(F)c1)C2
InChIInChI=1S/C25H28F2N4O4/c26-17-8-15(9-18(27)12-17)4-5-23(32)29-6-7-30-21(14-29)13-22(28-30)24(33)31-19-2-1-3-20(31)11-16(10-19)25(34)35/h8-9,12-13,16,19-20H,1-7,10-11,14H2,(H,34,35)
InChIKeyHQPCDDYDHNBZSK-UHFFFAOYSA-N
MW486.52 g/mol
LogP2.99
Rot. Bonds5

About 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 158558529) has the molecular formula C25H28F2N4O4 and a molecular weight of 486.52 g/mol. Its IUPAC name is 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID158558529
Molecular FormulaC25H28F2N4O4
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC Name9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)CCc1cc(F)cc(F)c1)C2
InChIInChI=1S/C25H28F2N4O4/c26-17-8-15(9-18(27)12-17)4-5-23(32)29-6-7-30-21(14-29)13-22(28-30)24(33)31-19-2-1-3-20(31)11-16(10-19)25(34)35/h8-9,12-13,16,19-20H,1-7,10-11,14H2,(H,34,35)
InChIKeyHQPCDDYDHNBZSK-UHFFFAOYSA-N
XLogP2.99
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(9-azabicyclo[3.3.1]nonane-9-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3,5-dichlorophenyl)propan-1-one
CID 90460896
9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90460059
(3,5-dichlorophenyl)methanamine;ethyl 9-[5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate;ethyl 9-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonyl)-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 159752842
5-[3-(3,5-dichlorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 90460847
8-[5-[(3,5-dichlorophenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90461152
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970
9-[5-[(3-chlorophenyl)methylcarbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidoyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 123360912
2-(2H-indazol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 50980598
methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-(2-benzyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
CID 74245060

Frequently Asked Questions

What is the IUPAC name of 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 158558529) is 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)C1CC2CCCC(C1)N2C(=O)c1cc2n(n1)CCN(C(=O)CCc1cc(F)cc(F)c1)C2.
What is the InChIKey of 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is HQPCDDYDHNBZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O4/c26-17-8-15(9-18(27)12-17)4-5-23(32)29-6-7-30-21(14-29)13-22(28-30)24(33)31-19-2-1-3-20(31)11-16(10-19)25(34)35/h8-9,12-13,16,19-20H,1-7,10-11,14H2,(H,34,35).
What are the key properties of 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[3-(3,5-difluorophenyl)propanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 158558529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).