2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine

2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine (PubChem CID 158170488) has the molecular formula C55H49Cl3F3IN14O3 and a molecular weight of 1244.35 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name	2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine
PubChem CID	158170488
Molecular Formula	C55H49Cl3F3IN14O3
Molecular Weight	1244.35 g/mol
Exact Mass	1242.22
IUPAC Name	2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine
SMILES	Fc1ccc(-n2ncc3c2CCCN3)cc1.IC1=NCc2ncccc21.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(Cl)CCl.O=C(Cn1ncc2cccnc21)N1CCCc2c1cnn2-c1ccc(F)cc1
InChI	InChI=1S/C20H17FN6O.C14H13ClFN3O.C12H12FN3.C7H5IN2.C2H2Cl2O/c21-15-5-7-16(8-6-15)27-17-4-2-10-25(18(17)12-24-27)19(28)13-26-20-14(11-23-26)3-1-9-22-20;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;8-7-5-2-1-3-9-6(5)4-10-7;3-1-2(4)5/h1,3,5-9,11-12H,2,4,10,13H2;3-6,9H,1-2,7-8H2;3-6,8,14H,1-2,7H2;1-3H,4H2;1H2
InChIKey	FXJRYJMZGOEJPN-UHFFFAOYSA-N
XLogP	10.40
TPSA	179.14 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	7
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.35
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine?

The IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine (CID 158170488) is 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine.

What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine?

The canonical SMILES for 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine is Fc1ccc(-n2ncc3c2CCCN3)cc1.IC1=NCc2ncccc21.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(Cl)CCl.O=C(Cn1ncc2cccnc21)N1CCCc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine?

The InChIKey is FXJRYJMZGOEJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O.C14H13ClFN3O.C12H12FN3.C7H5IN2.C2H2Cl2O/c21-15-5-7-16(8-6-15)27-17-4-2-10-25(18(17)12-24-27)19(28)13-26-20-14(11-23-26)3-1-9-22-20;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;8-7-5-2-1-3-9-6(5)4-10-7;3-1-2(4)5/h1,3,5-9,11-12H,2,4,10,13H2;3-6,9H,1-2,7-8H2;3-6,8,14H,1-2,7H2;1-3H,4H2;1H2.

What are the key properties of 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine?

Where does this data come from?

All data for 2-chloroacetyl chloride;2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-iodo-7H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 158170488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).