2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine

C13H8ClF10N5 — CID 161149045

IUPAC2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine
SMILESCn1nc(-c2nc(Cl)ncc2C#N)c2ccccc21.FF.FF.FF.FF.FF
InChIInChI=1S/C13H8ClN5.5F2/c1-19-10-5-3-2-4-9(10)12(18-19)11-8(6-15)7-16-13(14)17-11;5*1-2/h2-5,7H,1H3;;;;;
InChIKeyUOKTVYUPISIRSC-UHFFFAOYSA-N
MW459.68 g/mol
LogP6.76
Rot. Bonds1

About 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine

2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine (PubChem CID 161149045) has the molecular formula C13H8ClF10N5 and a molecular weight of 459.68 g/mol. Its IUPAC name is 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine.

Molecular Properties

Compound Name2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine
PubChem CID161149045
Molecular FormulaC13H8ClF10N5
Molecular Weight459.68 g/mol
Exact Mass459.03
IUPAC Name2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine
SMILESCn1nc(-c2nc(Cl)ncc2C#N)c2ccccc21.FF.FF.FF.FF.FF
InChIInChI=1S/C13H8ClN5.5F2/c1-19-10-5-3-2-4-9(10)12(18-19)11-8(6-15)7-16-13(14)17-11;5*1-2/h2-5,7H,1H3;;;;;
InChIKeyUOKTVYUPISIRSC-UHFFFAOYSA-N
XLogP6.76
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine?
The IUPAC name of 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine (CID 161149045) is 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine.
What is the SMILES notation for 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine?
The canonical SMILES for 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine is Cn1nc(-c2nc(Cl)ncc2C#N)c2ccccc21.FF.FF.FF.FF.FF.
What is the InChIKey of 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine?
The InChIKey is UOKTVYUPISIRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5.5F2/c1-19-10-5-3-2-4-9(10)12(18-19)11-8(6-15)7-16-13(14)17-11;5*1-2/h2-5,7H,1H3;;;;;.
What are the key properties of 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine?
2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine has a molecular weight of 459.68 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile;molecular fluorine is sourced from PubChem (CID 161149045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).