methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate

C13H16N4O3S — CID 62075771

IUPACmethyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCCCc1[nH]nc(C(=O)Nc2ccsc2C(=O)OC)c1N
InChIInChI=1S/C13H16N4O3S/c1-3-4-7-9(14)10(17-16-7)12(18)15-8-5-6-21-11(8)13(19)20-2/h5-6H,3-4,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyZXANQVIMYGNNCC-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.04
Rot. Bonds5

About methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 62075771) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate
PubChem CID62075771
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Namemethyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCCCc1[nH]nc(C(=O)Nc2ccsc2C(=O)OC)c1N
InChIInChI=1S/C13H16N4O3S/c1-3-4-7-9(14)10(17-16-7)12(18)15-8-5-6-21-11(8)13(19)20-2/h5-6H,3-4,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyZXANQVIMYGNNCC-UHFFFAOYSA-N
XLogP2.04
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate (CID 62075771) is methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate is CCCc1[nH]nc(C(=O)Nc2ccsc2C(=O)OC)c1N.
What is the InChIKey of methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is ZXANQVIMYGNNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-4-7-9(14)10(17-16-7)12(18)15-8-5-6-21-11(8)13(19)20-2/h5-6H,3-4,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-5-propyl-1H-pyrazole-3-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 62075771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).