2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide

C12H10ClN7O — CID 24822604

IUPAC2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide
SMILESO=C(CCl)Nc1cc(-n2cccn2)nc(-n2cccn2)n1
InChIInChI=1S/C12H10ClN7O/c13-8-11(21)16-9-7-10(19-5-1-3-14-19)18-12(17-9)20-6-2-4-15-20/h1-7H,8H2,(H,16,17,18,21)
InChIKeyCRACHRDXTLDMBM-UHFFFAOYSA-N
MW303.71 g/mol
LogP1.03
Rot. Bonds4

About 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide

2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide (PubChem CID 24822604) has the molecular formula C12H10ClN7O and a molecular weight of 303.71 g/mol. Its IUPAC name is 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide
PubChem CID24822604
Molecular FormulaC12H10ClN7O
Molecular Weight303.71 g/mol
Exact Mass303.06
IUPAC Name2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide
SMILESO=C(CCl)Nc1cc(-n2cccn2)nc(-n2cccn2)n1
InChIInChI=1S/C12H10ClN7O/c13-8-11(21)16-9-7-10(19-5-1-3-14-19)18-12(17-9)20-6-2-4-15-20/h1-7H,8H2,(H,16,17,18,21)
InChIKeyCRACHRDXTLDMBM-UHFFFAOYSA-N
XLogP1.03
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide (CID 24822604) is 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide is O=C(CCl)Nc1cc(-n2cccn2)nc(-n2cccn2)n1.
What is the InChIKey of 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide?
The InChIKey is CRACHRDXTLDMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN7O/c13-8-11(21)16-9-7-10(19-5-1-3-14-19)18-12(17-9)20-6-2-4-15-20/h1-7H,8H2,(H,16,17,18,21).
What are the key properties of 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide?
2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide has a molecular weight of 303.71 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2,6-di(pyrazol-1-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 24822604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).