N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine

C16H23ClN4 — CID 79343834

IUPACN-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine
SMILESCC(=Cc1cc2c(C)nn(C)c2nc1Cl)CNC(C)(C)C
InChIInChI=1S/C16H23ClN4/c1-10(9-18-16(3,4)5)7-12-8-13-11(2)20-21(6)15(13)19-14(12)17/h7-8,18H,9H2,1-6H3
InChIKeyUPFHXXTXKGVFRW-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.72
Rot. Bonds3

About N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine

N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine (PubChem CID 79343834) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine
PubChem CID79343834
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC NameN-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine
SMILESCC(=Cc1cc2c(C)nn(C)c2nc1Cl)CNC(C)(C)C
InChIInChI=1S/C16H23ClN4/c1-10(9-18-16(3,4)5)7-12-8-13-11(2)20-21(6)15(13)19-14(12)17/h7-8,18H,9H2,1-6H3
InChIKeyUPFHXXTXKGVFRW-UHFFFAOYSA-N
XLogP3.72
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine?
The IUPAC name of N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine (CID 79343834) is N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine is CC(=Cc1cc2c(C)nn(C)c2nc1Cl)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine?
The InChIKey is UPFHXXTXKGVFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-10(9-18-16(3,4)5)7-12-8-13-11(2)20-21(6)15(13)19-14(12)17/h7-8,18H,9H2,1-6H3.
What are the key properties of N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine?
N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine has a molecular weight of 306.84 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 79343834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).