methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate

C13H16N4O3S — CID 114914522

IUPACmethyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCCn1ncc(N)c1C(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C13H16N4O3S/c1-4-17-10(8(14)5-15-17)12(18)16-9-7(2)6-21-11(9)13(19)20-3/h5-6H,4,14H2,1-3H3,(H,16,18)
InChIKeyBMNCTTJPYZXLTH-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.89
Rot. Bonds4

About methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114914522) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114914522
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate
SMILESCCn1ncc(N)c1C(=O)Nc1c(C)csc1C(=O)OC
InChIInChI=1S/C13H16N4O3S/c1-4-17-10(8(14)5-15-17)12(18)16-9-7(2)6-21-11(9)13(19)20-3/h5-6H,4,14H2,1-3H3,(H,16,18)
InChIKeyBMNCTTJPYZXLTH-UHFFFAOYSA-N
XLogP1.89
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate (CID 114914522) is methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate is CCn1ncc(N)c1C(=O)Nc1c(C)csc1C(=O)OC.
What is the InChIKey of methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is BMNCTTJPYZXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-17-10(8(14)5-15-17)12(18)16-9-7(2)6-21-11(9)13(19)20-3/h5-6H,4,14H2,1-3H3,(H,16,18).
What are the key properties of methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-1-ethylpyrazole-5-carbonyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114914522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).