(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

C19H17N5O4S — CID 46425859

IUPAC(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cnn(-c2ccccn2)c1C
InChIInChI=1S/C19H17N5O4S/c1-3-27-19(26)16-14(12(8-20)17(21)29-16)10-28-18(25)13-9-23-24(11(13)2)15-6-4-5-7-22-15/h4-7,9H,3,10,21H2,1-2H3
InChIKeyCOZLVAGXZXHDEJ-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.62
Rot. Bonds6

About (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46425859) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID46425859
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cnn(-c2ccccn2)c1C
InChIInChI=1S/C19H17N5O4S/c1-3-27-19(26)16-14(12(8-20)17(21)29-16)10-28-18(25)13-9-23-24(11(13)2)15-6-4-5-7-22-15/h4-7,9H,3,10,21H2,1-2H3
InChIKeyCOZLVAGXZXHDEJ-UHFFFAOYSA-N
XLogP2.62
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate with MolForge

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Related Compounds

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ethyl 5-amino-4-cyano-3-[(2-nitrobenzoyl)oxymethyl]thiophene-2-carboxylate
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ethyl 5-amino-3-[(4-bromobenzoyl)oxymethyl]-4-cyanothiophene-2-carboxylate
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ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
CID 7853030
(4-aminoquinazolin-2-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641210
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 7541449
ethyl 5-amino-3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-cyanothiophene-2-carboxylate
CID 8579465
ethyl 2-[(5-ethyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]benzoate
CID 15944198
ethyl 5-amino-4-cyano-3-[(3,5-difluorobenzoyl)oxymethyl]thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46425859) is (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cnn(-c2ccccn2)c1C.
What is the InChIKey of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is COZLVAGXZXHDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c1-3-27-19(26)16-14(12(8-20)17(21)29-16)10-28-18(25)13-9-23-24(11(13)2)15-6-4-5-7-22-15/h4-7,9H,3,10,21H2,1-2H3.
What are the key properties of (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
(5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-4-cyano-2-ethoxycarbonylthiophen-3-yl)methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46425859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).