(2R)-2-(4-chloropyrazol-1-yl)butanoate

C7H8ClN2O2- — CID 7017285

IUPAC(2R)-2-(4-chloropyrazol-1-yl)butanoate
SMILESCC[C@H](C(=O)[O-])n1cc(Cl)cn1
InChIInChI=1S/C7H9ClN2O2/c1-2-6(7(11)12)10-4-5(8)3-9-10/h3-4,6H,2H2,1H3,(H,11,12)/p-1/t6-/m1/s1
InChIKeyNQGXFNDVJVYKNU-ZCFIWIBFSA-M
MW187.61 g/mol
LogP0.24
Rot. Bonds3

About (2R)-2-(4-chloropyrazol-1-yl)butanoate

(2R)-2-(4-chloropyrazol-1-yl)butanoate (PubChem CID 7017285) has the molecular formula C7H8ClN2O2- and a molecular weight of 187.61 g/mol. Its IUPAC name is (2R)-2-(4-chloropyrazol-1-yl)butanoate.

Molecular Properties

Compound Name(2R)-2-(4-chloropyrazol-1-yl)butanoate
PubChem CID7017285
Molecular FormulaC7H8ClN2O2-
Molecular Weight187.61 g/mol
Exact Mass187.03
IUPAC Name(2R)-2-(4-chloropyrazol-1-yl)butanoate
SMILESCC[C@H](C(=O)[O-])n1cc(Cl)cn1
InChIInChI=1S/C7H9ClN2O2/c1-2-6(7(11)12)10-4-5(8)3-9-10/h3-4,6H,2H2,1H3,(H,11,12)/p-1/t6-/m1/s1
InChIKeyNQGXFNDVJVYKNU-ZCFIWIBFSA-M
XLogP0.24
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.61
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloropyrazol-1-yl)butanoate?
The IUPAC name of (2R)-2-(4-chloropyrazol-1-yl)butanoate (CID 7017285) is (2R)-2-(4-chloropyrazol-1-yl)butanoate.
What is the SMILES notation for (2R)-2-(4-chloropyrazol-1-yl)butanoate?
The canonical SMILES for (2R)-2-(4-chloropyrazol-1-yl)butanoate is CC[C@H](C(=O)[O-])n1cc(Cl)cn1.
What is the InChIKey of (2R)-2-(4-chloropyrazol-1-yl)butanoate?
The InChIKey is NQGXFNDVJVYKNU-ZCFIWIBFSA-M. The full InChI is InChI=1S/C7H9ClN2O2/c1-2-6(7(11)12)10-4-5(8)3-9-10/h3-4,6H,2H2,1H3,(H,11,12)/p-1/t6-/m1/s1.
What are the key properties of (2R)-2-(4-chloropyrazol-1-yl)butanoate?
(2R)-2-(4-chloropyrazol-1-yl)butanoate has a molecular weight of 187.61 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloropyrazol-1-yl)butanoate is sourced from PubChem (CID 7017285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).