ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate

C14H16ClN3O2 — CID 70831964

IUPACethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
SMILESCCCc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C14H16ClN3O2/c1-3-6-10-9-12(14(19)20-4-2)18(17-10)13-11(15)7-5-8-16-13/h5,7-9H,3-4,6H2,1-2H3
InChIKeyRAZGMHSUMHFKLQ-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.05
Rot. Bonds5

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

ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate (PubChem CID 70831964) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
PubChem CID70831964
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
SMILESCCCc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1
InChIInChI=1S/C14H16ClN3O2/c1-3-6-10-9-12(14(19)20-4-2)18(17-10)13-11(15)7-5-8-16-13/h5,7-9H,3-4,6H2,1-2H3
InChIKeyRAZGMHSUMHFKLQ-UHFFFAOYSA-N
XLogP3.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 58591624
pentyl 3-chloro-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 59549392
ethyl 3-bromo-1-(3-chloro-2-pyridinyl)-5-methylpyrazole-4-carboxylate
CID 155213094
1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylic acid
CID 58320703
1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid
CID 90391350
1-(3-chloro-2-pyridinyl)-3-(nitrosomethyl)pyrazole-5-carboxylic acid
CID 123366023
ethyl 5-amino-1-(3-chloro-2-pyridinyl)imidazole-4-carboxylate
CID 103094737
methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 86638528
ethyl 5-[[2-(tert-butylcarbamoyl)-4-chloro-6-methylphenyl]carbamoyl]-1-(3-chloro-2-pyridinyl)pyrazole-3-carboxylate
CID 50907334
1-[1-(3-chloro-2-pyridinyl)-5-methylpyrazol-3-yl]ethanone
CID 141002934
1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
CID 141425381
3-(2-bromoethoxy)-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl chloride
CID 141357210

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate (CID 70831964) is ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate is CCCc1cc(C(=O)OCC)n(-c2ncccc2Cl)n1.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate?
The InChIKey is RAZGMHSUMHFKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-6-10-9-12(14(19)20-4-2)18(17-10)13-11(15)7-5-8-16-13/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate is sourced from PubChem (CID 70831964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).