(2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate

C7H8ClN2O2- — CID 7026082

IUPAC(2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate
SMILESCc1nn([C@@H](C)C(=O)[O-])cc1Cl
InChIInChI=1S/C7H9ClN2O2/c1-4-6(8)3-10(9-4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)/p-1/t5-/m0/s1
InChIKeySSLNORZCZMFOLG-YFKPBYRVSA-M
MW187.61 g/mol
LogP0.16
Rot. Bonds2

About (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate

(2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate (PubChem CID 7026082) has the molecular formula C7H8ClN2O2- and a molecular weight of 187.61 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate
PubChem CID7026082
Molecular FormulaC7H8ClN2O2-
Molecular Weight187.61 g/mol
Exact Mass187.03
IUPAC Name(2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate
SMILESCc1nn([C@@H](C)C(=O)[O-])cc1Cl
InChIInChI=1S/C7H9ClN2O2/c1-4-6(8)3-10(9-4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)/p-1/t5-/m0/s1
InChIKeySSLNORZCZMFOLG-YFKPBYRVSA-M
XLogP0.16
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.61
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-methylpyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19534153
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19533950
(2R)-2-(4-chloro-3-methylpyrazol-1-yl)propan-1-amine
CID 42576127
2-(4-chloro-3-methylpyrazol-1-yl)-N-(1-phenylpropyl)propanamide
CID 19533979
N-[1-(4-butan-2-ylphenyl)propyl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19533983
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536444
(2R)-2-(3-methylpyrazol-1-yl)propanoate
CID 7018425
2-(4-chloro-3-methylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19534179
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19536441
4-(4-chloro-3-methylpyrazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64708146
dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533937
4-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate?
The IUPAC name of (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate (CID 7026082) is (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate?
The canonical SMILES for (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate is Cc1nn([C@@H](C)C(=O)[O-])cc1Cl.
What is the InChIKey of (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate?
The InChIKey is SSLNORZCZMFOLG-YFKPBYRVSA-M. The full InChI is InChI=1S/C7H9ClN2O2/c1-4-6(8)3-10(9-4)5(2)7(11)12/h3,5H,1-2H3,(H,11,12)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate?
(2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate has a molecular weight of 187.61 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 7026082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).