2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid

C11H17ClN2O2S — CID 81227720

IUPAC2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCCc1nn(C)c(CSC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C11H17ClN2O2S/c1-5-7-9(12)8(14(4)13-7)6-17-11(2,3)10(15)16/h5-6H2,1-4H3,(H,15,16)
InChIKeyCTHLVBPKTXPLQU-UHFFFAOYSA-N
MW276.79 g/mol
LogP2.73
Rot. Bonds5

About 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81227720) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid
PubChem CID81227720
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid
SMILESCCc1nn(C)c(CSC(C)(C)C(=O)O)c1Cl
InChIInChI=1S/C11H17ClN2O2S/c1-5-7-9(12)8(14(4)13-7)6-17-11(2,3)10(15)16/h5-6H2,1-4H3,(H,15,16)
InChIKeyCTHLVBPKTXPLQU-UHFFFAOYSA-N
XLogP2.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
CID 116590517
4-chloro-5-[2-(chloromethyl)-2-methylbutyl]-3-ethyl-1-methylpyrazole
CID 66033404
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-hydroxy-2-methylpropanal
CID 66037669
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974525
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562690
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
CID 116557190
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-phenylbutan-2-one
CID 116564062
1-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66037920
2-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanyl-2-methylpropanoic acid
CID 81229237

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid (CID 81227720) is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid is CCc1nn(C)c(CSC(C)(C)C(=O)O)c1Cl.
What is the InChIKey of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is CTHLVBPKTXPLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-5-7-9(12)8(14(4)13-7)6-17-11(2,3)10(15)16/h5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid?
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 276.79 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81227720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).