7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine

C14H10ClN5O — CID 91363811

IUPAC7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2c(-c3cc(CCl)c4cn[nH]c4n3)cccc12
InChIInChI=1S/C14H10ClN5O/c15-5-7-4-11(18-14-10(7)6-17-19-14)8-2-1-3-9-12(8)21-20-13(9)16/h1-4,6H,5H2,(H2,16,20)(H,17,18,19)
InChIKeyHVCPWSBGOTZOJX-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.09
Rot. Bonds2

About 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine

7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine (PubChem CID 91363811) has the molecular formula C14H10ClN5O and a molecular weight of 299.72 g/mol. Its IUPAC name is 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine
PubChem CID91363811
Molecular FormulaC14H10ClN5O
Molecular Weight299.72 g/mol
Exact Mass299.06
IUPAC Name7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine
SMILESNc1noc2c(-c3cc(CCl)c4cn[nH]c4n3)cccc12
InChIInChI=1S/C14H10ClN5O/c15-5-7-4-11(18-14-10(7)6-17-19-14)8-2-1-3-9-12(8)21-20-13(9)16/h1-4,6H,5H2,(H2,16,20)(H,17,18,19)
InChIKeyHVCPWSBGOTZOJX-UHFFFAOYSA-N
XLogP3.09
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine (CID 91363811) is 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine is Nc1noc2c(-c3cc(CCl)c4cn[nH]c4n3)cccc12.
What is the InChIKey of 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine?
The InChIKey is HVCPWSBGOTZOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O/c15-5-7-4-11(18-14-10(7)6-17-19-14)8-2-1-3-9-12(8)21-20-13(9)16/h1-4,6H,5H2,(H2,16,20)(H,17,18,19).
What are the key properties of 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine?
7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine has a molecular weight of 299.72 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 91363811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).