2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide

C22H25Cl2N7O2 — CID 123449300

IUPAC2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
SMILESO=CCCl.[H]/N=C(\N)c1nn(CC(=O)N2CCN(c3ccc(Cl)c(C)c3)CC2)c2ncccc12
InChIInChI=1S/C20H22ClN7O.C2H3ClO/c1-13-11-14(4-5-16(13)21)26-7-9-27(10-8-26)17(29)12-28-20-15(3-2-6-24-20)18(25-28)19(22)23;3-1-2-4/h2-6,11H,7-10,12H2,1H3,(H3,22,23);2H,1H2
InChIKeyKHODUIDWRQXSOH-UHFFFAOYSA-N
MW490.40 g/mol
LogP2.45
Rot. Bonds5

About 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide

2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide (PubChem CID 123449300) has the molecular formula C22H25Cl2N7O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
PubChem CID123449300
Molecular FormulaC22H25Cl2N7O2
Molecular Weight490.40 g/mol
Exact Mass489.14
IUPAC Name2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
SMILESO=CCCl.[H]/N=C(\N)c1nn(CC(=O)N2CCN(c3ccc(Cl)c(C)c3)CC2)c2ncccc12
InChIInChI=1S/C20H22ClN7O.C2H3ClO/c1-13-11-14(4-5-16(13)21)26-7-9-27(10-8-26)17(29)12-28-20-15(3-2-6-24-20)18(25-28)19(22)23;3-1-2-4/h2-6,11H,7-10,12H2,1H3,(H3,22,23);2H,1H2
InChIKeyKHODUIDWRQXSOH-UHFFFAOYSA-N
XLogP2.45
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The IUPAC name of 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide (CID 123449300) is 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide.
What is the SMILES notation for 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The canonical SMILES for 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide is O=CCCl.[H]/N=C(\N)c1nn(CC(=O)N2CCN(c3ccc(Cl)c(C)c3)CC2)c2ncccc12.
What is the InChIKey of 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The InChIKey is KHODUIDWRQXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O.C2H3ClO/c1-13-11-14(4-5-16(13)21)26-7-9-27(10-8-26)17(29)12-28-20-15(3-2-6-24-20)18(25-28)19(22)23;3-1-2-4/h2-6,11H,7-10,12H2,1H3,(H3,22,23);2H,1H2.
What are the key properties of 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide has a molecular weight of 490.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetaldehyde;1-[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide is sourced from PubChem (CID 123449300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).