methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate

C17H15N3O2S — CID 14052516

IUPACmethyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccn2)c1SCc1ccccc1
InChIInChI=1S/C17H15N3O2S/c1-22-17(21)14-11-19-20(15-9-5-6-10-18-15)16(14)23-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyRQOHGYGNRVCEFL-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.35
Rot. Bonds5

About methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate

methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 14052516) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID14052516
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Namemethyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccn2)c1SCc1ccccc1
InChIInChI=1S/C17H15N3O2S/c1-22-17(21)14-11-19-20(15-9-5-6-10-18-15)16(14)23-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyRQOHGYGNRVCEFL-UHFFFAOYSA-N
XLogP3.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 166336013
methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 15944141
5-methyl-1-pyridin-2-ylpyrazole-4-carbohydrazide
CID 10998462
methyl 2-benzylsulfanylpyrimidine-5-carboxylate
CID 57450173
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-5-methyl-1-pyridin-2-ylpyrazole-4-carbohydrazide
CID 55604792
5-propyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 28606394
N-(3-ethylphenyl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 15944134
ethyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-2-phenylacetate
CID 108805316
benzyl 2-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]acetate
CID 43069999
(5-methoxycarbonyl-4-methylfuran-2-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46481076
[4-(phenylcarbamoyl)phenyl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629616
methyl 5-[3-[(4,6-dimethylpyrimidin-2-yl)carbamoylamino]prop-2-enylsulfonyl]-1-pyridin-2-ylpyrazole-4-carboxylate
CID 174413463

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 14052516) is methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccn2)c1SCc1ccccc1.
What is the InChIKey of methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is RQOHGYGNRVCEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-22-17(21)14-11-19-20(15-9-5-6-10-18-15)16(14)23-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3.
What are the key properties of methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate?
methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 14052516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).