ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate

C12H12ClN3O3 — CID 53240402

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CO)nn1-c1ncccc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)10-6-8(7-17)15-16(10)11-9(13)4-3-5-14-11/h3-6,17H,2,7H2,1H3
InChIKeySRSJLFZZULJYEC-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.59
Rot. Bonds4

About ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate (PubChem CID 53240402) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate
PubChem CID53240402
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(CO)nn1-c1ncccc1Cl
InChIInChI=1S/C12H12ClN3O3/c1-2-19-12(18)10-6-8(7-17)15-16(10)11-9(13)4-3-5-14-11/h3-6,17H,2,7H2,1H3
InChIKeySRSJLFZZULJYEC-UHFFFAOYSA-N
XLogP1.59
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-Chloropyridin-2-yl)-3-{[5-(trifluoromethyl)-2H-tetrazol-2-yl]methyl}-1H-pyrazole-5-carboxylic acid
CID 67289880
3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid
CID 11587535
3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinic acid
CID 1860644
Ethyl 3-Bromo-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylate
CID 11587974
Methyl 3-(chloromethyl)-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylate
CID 49850068
3-Chloro-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acid
CID 21107332
methyl 3-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-2-carboxylate
CID 2028601
Methyl 1-(3-chloropyridin-2-yl)-3-(hydroxymethyl)-1H-pyrazole-5-carboxylate
CID 53235501
5-methyl-1-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid
CID 2726226
1-(3-chloropyridin-2-yl)-3-methoxy-1H-pyrazole-5-carboxylic acid
CID 50989286
1-(3-chloro-2-pyridinyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 66853849
1-(3-Chloro-2-pyridinyl)-3-(2-propynyloxy)-1H-pyrazole-5-carboxylic acid
CID 86602665

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate (CID 53240402) is ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(CO)nn1-c1ncccc1Cl.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate?
The InChIKey is SRSJLFZZULJYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-19-12(18)10-6-8(7-17)15-16(10)11-9(13)4-3-5-14-11/h3-6,17H,2,7H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate has a molecular weight of 281.70 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 53240402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).