methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate

C9H13ClN2O2 — CID 14720680

IUPACmethyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C(C)C)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-5(2)12-8(10)7(6(3)11-12)9(13)14-4/h5H,1-4H3
InChIKeyHHMIEXRXULIXTG-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.21
Rot. Bonds2

About methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate

methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate (PubChem CID 14720680) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
PubChem CID14720680
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Namemethyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(C(C)C)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-5(2)12-8(10)7(6(3)11-12)9(13)14-4/h5H,1-4H3
InChIKeyHHMIEXRXULIXTG-UHFFFAOYSA-N
XLogP2.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate (CID 14720680) is methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate is COC(=O)c1c(C)nn(C(C)C)c1Cl.
What is the InChIKey of methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is HHMIEXRXULIXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-5(2)12-8(10)7(6(3)11-12)9(13)14-4/h5H,1-4H3.
What are the key properties of methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate?
methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 216.67 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-methyl-1-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 14720680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).