(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate

C25H23N3O2S — CID 166336013

IUPAC(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCc1c(C(=O)OCc2ccc(SCc3ccccc3)cc2)cnn1-c1ccccn1
InChIInChI=1S/C25H23N3O2S/c1-2-23-22(16-27-28(23)24-10-6-7-15-26-24)25(29)30-17-19-11-13-21(14-12-19)31-18-20-8-4-3-5-9-20/h3-16H,2,17-18H2,1H3
InChIKeyKZUCJEMOHJJJME-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.48
Rot. Bonds8

About (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate

(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 166336013) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID166336013
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCc1c(C(=O)OCc2ccc(SCc3ccccc3)cc2)cnn1-c1ccccn1
InChIInChI=1S/C25H23N3O2S/c1-2-23-22(16-27-28(23)24-10-6-7-15-26-24)25(29)30-17-19-11-13-21(14-12-19)31-18-20-8-4-3-5-9-20/h3-16H,2,17-18H2,1H3
InChIKeyKZUCJEMOHJJJME-UHFFFAOYSA-N
XLogP5.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-benzylsulfanyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 14052516
[2-(2-benzylanilino)-2-oxoethyl] 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55648975
(2-oxo-2-piperidin-1-ylethyl) 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55648945
ethyl 2-[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 15944198
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55649220
[4-(phenylcarbamoyl)phenyl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629616
4-[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]butanoic acid
CID 119352538
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55649274
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55648943
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate
CID 71567764
5-propyl-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 28606394
5-ethyl-N-[3-(methylamino)propyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 119433437

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 166336013) is (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate is CCc1c(C(=O)OCc2ccc(SCc3ccccc3)cc2)cnn1-c1ccccn1.
What is the InChIKey of (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is KZUCJEMOHJJJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-2-23-22(16-27-28(23)24-10-6-7-15-26-24)25(29)30-17-19-11-13-21(14-12-19)31-18-20-8-4-3-5-9-20/h3-16H,2,17-18H2,1H3.
What are the key properties of (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate?
(4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 429.55 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanylphenyl)methyl 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 166336013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).