methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate

C9H13ClN2O2 — CID 154882133

IUPACmethyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate
SMILESCOC(=O)Cn1ncc(Cl)c1C(C)C
InChIInChI=1S/C9H13ClN2O2/c1-6(2)9-7(10)4-11-12(9)5-8(13)14-3/h4,6H,5H2,1-3H3
InChIKeyFSJQSUORIKOXON-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate

methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate (PubChem CID 154882133) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate
PubChem CID154882133
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Namemethyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate
SMILESCOC(=O)Cn1ncc(Cl)c1C(C)C
InChIInChI=1S/C9H13ClN2O2/c1-6(2)9-7(10)4-11-12(9)5-8(13)14-3/h4,6H,5H2,1-3H3
InChIKeyFSJQSUORIKOXON-UHFFFAOYSA-N
XLogP1.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate
CID 162727923
methyl 2-(4-propan-2-ylpyrazol-1-yl)acetate
CID 153333099
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442161
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350
methyl 2-(4-hydroxy-5-methyl-4H-pyrazolo[4,5-c]pyridin-1-yl)acetate
CID 59014363
methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
ethyl 2-(4-chloro-5-methylpyrazol-1-yl)acetate
CID 59813966
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 114435611
methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114445256
methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442957

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate?
The IUPAC name of methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate (CID 154882133) is methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate?
The canonical SMILES for methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate is COC(=O)Cn1ncc(Cl)c1C(C)C.
What is the InChIKey of methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate?
The InChIKey is FSJQSUORIKOXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6(2)9-7(10)4-11-12(9)5-8(13)14-3/h4,6H,5H2,1-3H3.
What are the key properties of methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate?
methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate has a molecular weight of 216.67 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate is sourced from PubChem (CID 154882133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).