N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C24H30ClN5O — CID 69247510

IUPACN-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN5O/c1-3-21(16-10-12-17(25)13-11-16)29-24(31)20-14-26-23-19(15-27-30(23)4-2)22(20)28-18-8-6-5-7-9-18/h10-15,18,21H,3-9H2,1-2H3,(H,26,28)(H,29,31)
InChIKeyXGEUZFNYTDFYQV-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.73
Rot. Bonds7

About N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69247510) has the molecular formula C24H30ClN5O and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69247510
Molecular FormulaC24H30ClN5O
Molecular Weight439.99 g/mol
Exact Mass439.21
IUPAC NameN-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN5O/c1-3-21(16-10-12-17(25)13-11-16)29-24(31)20-14-26-23-19(15-27-30(23)4-2)22(20)28-18-8-6-5-7-9-18/h10-15,18,21H,3-9H2,1-2H3,(H,26,28)(H,29,31)
InChIKeyXGEUZFNYTDFYQV-UHFFFAOYSA-N
XLogP5.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 69247510) is N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is XGEUZFNYTDFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O/c1-3-21(16-10-12-17(25)13-11-16)29-24(31)20-14-26-23-19(15-27-30(23)4-2)22(20)28-18-8-6-5-7-9-18/h10-15,18,21H,3-9H2,1-2H3,(H,26,28)(H,29,31).
What are the key properties of N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69247510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).