methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate

C16H21N3O4S — CID 174491176

IUPACmethyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(CC(N)C(=O)OC(C)(C)C)n2)s1
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)23-14(20)10(17)9-19-8-7-11(18-19)12-5-6-13(24-12)15(21)22-4/h5-8,10H,9,17H2,1-4H3
InChIKeyKRZSAWJIWPGXLW-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.07
Rot. Bonds5

About methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate

methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 174491176) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID174491176
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namemethyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(CC(N)C(=O)OC(C)(C)C)n2)s1
InChIInChI=1S/C16H21N3O4S/c1-16(2,3)23-14(20)10(17)9-19-8-7-11(18-19)12-5-6-13(24-12)15(21)22-4/h5-8,10H,9,17H2,1-4H3
InChIKeyKRZSAWJIWPGXLW-UHFFFAOYSA-N
XLogP2.07
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate (CID 174491176) is methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccn(CC(N)C(=O)OC(C)(C)C)n2)s1.
What is the InChIKey of methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is KRZSAWJIWPGXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-16(2,3)23-14(20)10(17)9-19-8-7-11(18-19)12-5-6-13(24-12)15(21)22-4/h5-8,10H,9,17H2,1-4H3.
What are the key properties of methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate?
methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 174491176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).