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

C9H13ClN2O2 — CID 83197701

IUPACethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cnn(C)c1
InChIInChI=1S/C9H13ClN2O2/c1-3-14-9(13)8(10)4-7-5-11-12(2)6-7/h5-6,8H,3-4H2,1-2H3
InChIKeySOLFXGPBKNXZHM-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.13
Rot. Bonds4

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

ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate (PubChem CID 83197701) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate
PubChem CID83197701
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Nameethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cnn(C)c1
InChIInChI=1S/C9H13ClN2O2/c1-3-14-9(13)8(10)4-7-5-11-12(2)6-7/h5-6,8H,3-4H2,1-2H3
InChIKeySOLFXGPBKNXZHM-UHFFFAOYSA-N
XLogP1.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(1-methylpyrazol-4-yl)butanoate
CID 103002910
ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate
CID 64668955
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]pentanoate
CID 83040611
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
1,1-dimethoxy-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 79492316
3-ethoxy-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 64541540
(2R)-2-(aminomethyl)-3-(1-methylpyrazol-4-yl)propanoic acid
CID 29061487
2-(aminomethyl)-N,N-dimethyl-3-(1-methylpyrazol-4-yl)propanamide
CID 62082595
2-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 62505722
1-(1-methylpyrazol-4-yl)tridecan-2-ylhydrazine
CID 105291057
ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate (CID 83197701) is ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate is CCOC(=O)C(Cl)Cc1cnn(C)c1.
What is the InChIKey of ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate?
The InChIKey is SOLFXGPBKNXZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-14-9(13)8(10)4-7-5-11-12(2)6-7/h5-6,8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate?
ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate has a molecular weight of 216.67 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 83197701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).