3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C14H7Cl2N7 — CID 175804790

IUPAC3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCn1nc2ccc(-c3[nH]nc4ncnc(C#N)c34)c(Cl)c2c1Cl
InChIInChI=1S/C14H7Cl2N7/c1-23-13(16)9-7(22-23)3-2-6(11(9)15)12-10-8(4-17)18-5-19-14(10)21-20-12/h2-3,5H,1H3,(H,18,19,20,21)
InChIKeyCZOLUXVMXHRVEX-UHFFFAOYSA-N
MW344.17 g/mol
LogP3.09
Rot. Bonds1

About 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 175804790) has the molecular formula C14H7Cl2N7 and a molecular weight of 344.17 g/mol. Its IUPAC name is 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID175804790
Molecular FormulaC14H7Cl2N7
Molecular Weight344.17 g/mol
Exact Mass343.01
IUPAC Name3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCn1nc2ccc(-c3[nH]nc4ncnc(C#N)c34)c(Cl)c2c1Cl
InChIInChI=1S/C14H7Cl2N7/c1-23-13(16)9-7(22-23)3-2-6(11(9)15)12-10-8(4-17)18-5-19-14(10)21-20-12/h2-3,5H,1H3,(H,18,19,20,21)
InChIKeyCZOLUXVMXHRVEX-UHFFFAOYSA-N
XLogP3.09
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 175804790) is 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is Cn1nc2ccc(-c3[nH]nc4ncnc(C#N)c34)c(Cl)c2c1Cl.
What is the InChIKey of 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is CZOLUXVMXHRVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2N7/c1-23-13(16)9-7(22-23)3-2-6(11(9)15)12-10-8(4-17)18-5-19-14(10)21-20-12/h2-3,5H,1H3,(H,18,19,20,21).
What are the key properties of 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 344.17 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 175804790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).