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

C32H35Cl3F2N6O2 — CID 158913552

IUPAC2-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
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.O=C(Cl)CCl
InChIInChI=1S/C16H17ClFN3O.C14H16FN3.C2H2Cl2O/c1-11-14-6-7-20(16(22)8-17)10-15(14)21(19-11)9-12-2-4-13(18)5-3-12;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;3-1-2(4)5/h2-5H,6-10H2,1H3;2-5,16H,6-9H2,1H3;1H2
InChIKeyJGYIREFLCBTDBW-UHFFFAOYSA-N
MW680.03 g/mol
LogP5.52
Rot. Bonds6

About 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

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 (PubChem CID 158913552) has the molecular formula C32H35Cl3F2N6O2 and a molecular weight of 680.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158913552
Molecular FormulaC32H35Cl3F2N6O2
Molecular Weight680.03 g/mol
Exact Mass678.19
IUPAC Name2-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
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.O=C(Cl)CCl
InChIInChI=1S/C16H17ClFN3O.C14H16FN3.C2H2Cl2O/c1-11-14-6-7-20(16(22)8-17)10-15(14)21(19-11)9-12-2-4-13(18)5-3-12;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;3-1-2(4)5/h2-5H,6-10H2,1H3;2-5,16H,6-9H2,1H3;1H2
InChIKeyJGYIREFLCBTDBW-UHFFFAOYSA-N
XLogP5.52
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.03
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-ethyl-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;bis(carbon dioxide);3-ethyl-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
CID 157228403
2-chloro-1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;ethyl 3-aminocyclobutane-1-carboxylate;ethyl 3-[[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]amino]cyclobutane-1-carboxylate
CID 157387888
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
tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[1-(4-fluorophenyl)ethyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
CID 158705453
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
1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-propan-2-ylpyrrolidin-3-yl)ethanone;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-pyrrolidin-3-ylethanone;hydrochloride
CID 159064360
tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-fluorophenyl)methyl]-3-phenyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
CID 159578519
1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-(1-methylpyrrolidin-3-yl)ethanone;1-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-pyrrolidin-3-ylethanone;hydrochloride
CID 160194835
tert-butyl 1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
CID 160317565
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
tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
CID 160673152
2-chloroacetyl chloride;2-chloro-1-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;methane;hydrochloride
CID 160816920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CCl)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.O=C(Cl)CCl.
What is the InChIKey of 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?
The InChIKey is JGYIREFLCBTDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O.C14H16FN3.C2H2Cl2O/c1-11-14-6-7-20(16(22)8-17)10-15(14)21(19-11)9-12-2-4-13(18)5-3-12;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;3-1-2(4)5/h2-5H,6-10H2,1H3;2-5,16H,6-9H2,1H3;1H2.
What are the key properties of 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?
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 has a molecular weight of 680.03 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158913552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).