5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C15H12Cl2N6O — CID 166375769

IUPAC5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCN(Cc1cc(=O)n2[nH]cc(C#N)c2n1)Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N6O/c1-22(8-13-12(17)2-10(16)6-19-13)7-11-3-14(24)23-15(21-11)9(4-18)5-20-23/h2-3,5-6,20H,7-8H2,1H3
InChIKeyBKTZWSIWGRELEV-UHFFFAOYSA-N
MW363.21 g/mol
LogP2.23
Rot. Bonds4

About 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 166375769) has the molecular formula C15H12Cl2N6O and a molecular weight of 363.21 g/mol. Its IUPAC name is 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID166375769
Molecular FormulaC15H12Cl2N6O
Molecular Weight363.21 g/mol
Exact Mass362.04
IUPAC Name5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCN(Cc1cc(=O)n2[nH]cc(C#N)c2n1)Cc1ncc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2N6O/c1-22(8-13-12(17)2-10(16)6-19-13)7-11-3-14(24)23-15(21-11)9(4-18)5-20-23/h2-3,5-6,20H,7-8H2,1H3
InChIKeyBKTZWSIWGRELEV-UHFFFAOYSA-N
XLogP2.23
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 166375769) is 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CN(Cc1cc(=O)n2[nH]cc(C#N)c2n1)Cc1ncc(Cl)cc1Cl.
What is the InChIKey of 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BKTZWSIWGRELEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N6O/c1-22(8-13-12(17)2-10(16)6-19-13)7-11-3-14(24)23-15(21-11)9(4-18)5-20-23/h2-3,5-6,20H,7-8H2,1H3.
What are the key properties of 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 363.21 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,5-dichloro-2-pyridinyl)methyl-methylamino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 166375769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).