ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate

C16H16ClN5O3S — CID 14743111

IUPACethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2nc3cc(Cl)ccc3c(=O)n2C)c1N
InChIInChI=1S/C16H16ClN5O3S/c1-4-25-15(24)11-12(18)22(20-13(11)26-3)16-19-10-7-8(17)5-6-9(10)14(23)21(16)2/h5-7H,4,18H2,1-3H3
InChIKeyCPTCBFSXPZTSJS-UHFFFAOYSA-N
MW393.86 g/mol
LogP2.25
Rot. Bonds4

About ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate

ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 14743111) has the molecular formula C16H16ClN5O3S and a molecular weight of 393.86 g/mol. Its IUPAC name is ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID14743111
Molecular FormulaC16H16ClN5O3S
Molecular Weight393.86 g/mol
Exact Mass393.07
IUPAC Nameethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2nc3cc(Cl)ccc3c(=O)n2C)c1N
InChIInChI=1S/C16H16ClN5O3S/c1-4-25-15(24)11-12(18)22(20-13(11)26-3)16-19-10-7-8(17)5-6-9(10)14(23)21(16)2/h5-7H,4,18H2,1-3H3
InChIKeyCPTCBFSXPZTSJS-UHFFFAOYSA-N
XLogP2.25
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate with MolForge

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Related Compounds

Ethyl 1-[(4-chlorophenyl)carbonyl]-5-imino-3-methylthio-3-pyrazoline-4-carboxy late
CID 5216128
Ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 14743116
Ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 71608206
Ethyl 5-amino-1-(1-methyl-2-oxo(4-hydroquinolyl))-3-methylthiopyrazole-4-carbo xylate
CID 1275605
ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 155927309
1-(7-chloro-4-oxo-3,4-dihydro-quinazolin-2-yl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 136337156
ethyl 1-(6-tert-butylsulfanyl-7-chloro-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylate
CID 140255943
Ethyl 1-[(4-chlorophenyl)carbonyl]-3-[(4-chlorophenyl)methylthio]-5-imino-3-py razoline-4-carboxylate
CID 4444631
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24567371
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 36610917
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 39066853
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 46667900

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate (CID 14743111) is ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2nc3cc(Cl)ccc3c(=O)n2C)c1N.
What is the InChIKey of ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is CPTCBFSXPZTSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3S/c1-4-25-15(24)11-12(18)22(20-13(11)26-3)16-19-10-7-8(17)5-6-9(10)14(23)21(16)2/h5-7H,4,18H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 393.86 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 14743111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).