7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine

C8H5ClN4 — CID 58314348

IUPAC7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine
SMILES[C-]#[N+]c1c(C)nc2ccnn2c1Cl
InChIInChI=1S/C8H5ClN4/c1-5-7(10-2)8(9)13-6(12-5)3-4-11-13/h3-4H,1H3
InChIKeyAEGARYABZKDKLI-UHFFFAOYSA-N
MW192.61 g/mol
LogP2.24
Rot. Bonds

About 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine

7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 58314348) has the molecular formula C8H5ClN4 and a molecular weight of 192.61 g/mol. Its IUPAC name is 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine
PubChem CID58314348
Molecular FormulaC8H5ClN4
Molecular Weight192.61 g/mol
Exact Mass192.02
IUPAC Name7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine
SMILES[C-]#[N+]c1c(C)nc2ccnn2c1Cl
InChIInChI=1S/C8H5ClN4/c1-5-7(10-2)8(9)13-6(12-5)3-4-11-13/h3-4H,1H3
InChIKeyAEGARYABZKDKLI-UHFFFAOYSA-N
XLogP2.24
TPSA34.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.61
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine (CID 58314348) is 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine is [C-]#[N+]c1c(C)nc2ccnn2c1Cl.
What is the InChIKey of 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is AEGARYABZKDKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4/c1-5-7(10-2)8(9)13-6(12-5)3-4-11-13/h3-4H,1H3.
What are the key properties of 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine?
7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 192.61 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-isocyano-5-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58314348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).