(4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone

C9H9ClN4O — CID 139236858

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone
SMILESCc1nn(C)c(C(=O)n2cccn2)c1Cl
InChIInChI=1S/C9H9ClN4O/c1-6-7(10)8(13(2)12-6)9(15)14-5-3-4-11-14/h3-5H,1-2H3
InChIKeyZIRQORGHXZDBOZ-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.27
Rot. Bonds1

About (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone

(4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone (PubChem CID 139236858) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone
PubChem CID139236858
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone
SMILESCc1nn(C)c(C(=O)n2cccn2)c1Cl
InChIInChI=1S/C9H9ClN4O/c1-6-7(10)8(13(2)12-6)9(15)14-5-3-4-11-14/h3-5H,1-2H3
InChIKeyZIRQORGHXZDBOZ-UHFFFAOYSA-N
XLogP1.27
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone (CID 139236858) is (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone is Cc1nn(C)c(C(=O)n2cccn2)c1Cl.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone?
The InChIKey is ZIRQORGHXZDBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c1-6-7(10)8(13(2)12-6)9(15)14-5-3-4-11-14/h3-5H,1-2H3.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone?
(4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone has a molecular weight of 224.65 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)-pyrazol-1-ylmethanone is sourced from PubChem (CID 139236858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).