ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate

C14H15N3O3S — CID 3371065

IUPACethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)n[nH]c1NC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O3S/c1-3-20-14(19)10-11(16-17-13(10)21-2)15-12(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyFQOSXCUQVIVAID-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.56
Rot. Bonds5

About ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate

ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate (PubChem CID 3371065) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
PubChem CID3371065
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Nameethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)n[nH]c1NC(=O)c1ccccc1
InChIInChI=1S/C14H15N3O3S/c1-3-20-14(19)10-11(16-17-13(10)21-2)15-12(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyFQOSXCUQVIVAID-UHFFFAOYSA-N
XLogP2.56
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-5-[(4-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
CID 809349
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)benzamide
CID 1704496
Ethyl 5-amino-3-methylthio-1-(phenylcarbonyl)pyrazole-4-carboxylate
CID 2755394
Ethyl 1-[(4-chlorophenyl)carbonyl]-5-imino-3-methylthio-3-pyrazoline-4-carboxy late
CID 5216128
Ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 71608206
N-(4-cyano-3-methylsulfanyl-1H-pyrazol-5-yl)-4-fluorobenzamide
CID 1704507
Ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11595893
ethyl 5-[(2-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
CID 24017234
Ethyl 3-[(2,4-difluorophenyl)carbonylamino]pyrazole-4-carboxylate
CID 27278995
Ethyl 3-{[4-(trifluoromethyl)phenyl]carbonylamino}pyrazole-4-carboxylate
CID 28061977
Ethyl 3-[(2,5-difluorophenyl)carbonylamino]pyrazole-4-carboxylate
CID 28061979
ethyl 5-[(3-fluorobenzoyl)amino]-1H-pyrazole-4-carboxylate
CID 110472493

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate (CID 3371065) is ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(SC)n[nH]c1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The InChIKey is FQOSXCUQVIVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-20-14(19)10-11(16-17-13(10)21-2)15-12(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 3371065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).