2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile

C38H43ClF2N8O2 — CID 160657444

IUPAC2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(C#N)CC1)C2
InChIInChI=1S/C22H26FN5O.C16H17ClFN3O/c1-16-20-8-11-27(22(29)15-26-9-6-17(12-24)7-10-26)14-21(20)28(25-16)13-18-2-4-19(23)5-3-18;1-11-14-6-7-20(16(22)8-17)10-15(14)21(19-11)9-12-2-4-13(18)5-3-12/h2-5,17H,6-11,13-15H2,1H3;2-5H,6-10H2,1H3
InChIKeyRLFQSAHHRKLAIB-UHFFFAOYSA-N
MW717.27 g/mol
LogP5.00
Rot. Bonds7

About 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile

2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile (PubChem CID 160657444) has the molecular formula C38H43ClF2N8O2 and a molecular weight of 717.27 g/mol. Its IUPAC name is 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile
PubChem CID160657444
Molecular FormulaC38H43ClF2N8O2
Molecular Weight717.27 g/mol
Exact Mass716.32
IUPAC Name2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(C#N)CC1)C2
InChIInChI=1S/C22H26FN5O.C16H17ClFN3O/c1-16-20-8-11-27(22(29)15-26-9-6-17(12-24)7-10-26)14-21(20)28(25-16)13-18-2-4-19(23)5-3-18;1-11-14-6-7-20(16(22)8-17)10-15(14)21(19-11)9-12-2-4-13(18)5-3-12/h2-5,17H,6-11,13-15H2,1H3;2-5H,6-10H2,1H3
InChIKeyRLFQSAHHRKLAIB-UHFFFAOYSA-N
XLogP5.00
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carbonitrile
CID 118561310
1-[2-[1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile
CID 118561466
1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-3-carbonitrile
CID 130214539
1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile
CID 130214541
2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminopropanoate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]propanoate
CID 157454310
2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;methyl 1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
CID 158886925
2-chloroacetyl chloride;2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 158913552
4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carbonitrile;4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexane-1-carboxamide
CID 161358274

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile?
The IUPAC name of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile (CID 160657444) is 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile?
The canonical SMILES for 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1CCC(C#N)CC1)C2.
What is the InChIKey of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile?
The InChIKey is RLFQSAHHRKLAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.C16H17ClFN3O/c1-16-20-8-11-27(22(29)15-26-9-6-17(12-24)7-10-26)14-21(20)28(25-16)13-18-2-4-19(23)5-3-18;1-11-14-6-7-20(16(22)8-17)10-15(14)21(19-11)9-12-2-4-13(18)5-3-12/h2-5,17H,6-11,13-15H2,1H3;2-5H,6-10H2,1H3.
What are the key properties of 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile?
2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile has a molecular weight of 717.27 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 160657444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).