ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate

C13H15N3O2 — CID 171564003

IUPACethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cccnc2)c1C
InChIInChI=1S/C13H15N3O2/c1-4-18-13(17)12-9(2)15-16(10(12)3)11-6-5-7-14-8-11/h5-8H,4H2,1-3H3
InChIKeyKSCLNYHMQTWIHZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.06
Rot. Bonds3

About ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate

ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 171564003) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID171564003
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2cccnc2)c1C
InChIInChI=1S/C13H15N3O2/c1-4-18-13(17)12-9(2)15-16(10(12)3)11-6-5-7-14-8-11/h5-8H,4H2,1-3H3
InChIKeyKSCLNYHMQTWIHZ-UHFFFAOYSA-N
XLogP2.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 67119556
ethyl 5-amino-1-pyridin-3-ylimidazole-4-carboxylate
CID 42647388
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092
ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143530
ethyl 5-(5-methylpyrazin-2-yl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143622
2-[[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]benzoic acid
CID 2740659
4-[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)anilino]-4-oxobutanoic acid
CID 2740661
ethyl 1-amino-3,5-dimethylpyrazole-4-carboxylate
CID 70386750
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]pyridine-3-carbohydrazide
CID 46651724
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557086
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate (CID 171564003) is ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2cccnc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is KSCLNYHMQTWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-4-18-13(17)12-9(2)15-16(10(12)3)11-6-5-7-14-8-11/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate?
ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-1-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 171564003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).