methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate

C16H15N3O2S — CID 135065953

IUPACmethyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1nc(-c2ccc(C)cc2)cc1N
InChIInChI=1S/C16H15N3O2S/c1-10-3-5-11(6-4-10)12-9-14(17)19(18-12)13-7-8-22-15(13)16(20)21-2/h3-9H,17H2,1-2H3
InChIKeyBTSPMUDHYMXREJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.28
Rot. Bonds3

About methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate

methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate (PubChem CID 135065953) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate
PubChem CID135065953
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1nc(-c2ccc(C)cc2)cc1N
InChIInChI=1S/C16H15N3O2S/c1-10-3-5-11(6-4-10)12-9-14(17)19(18-12)13-7-8-22-15(13)16(20)21-2/h3-9H,17H2,1-2H3
InChIKeyBTSPMUDHYMXREJ-UHFFFAOYSA-N
XLogP3.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate (CID 135065953) is methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-n1nc(-c2ccc(C)cc2)cc1N.
What is the InChIKey of methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate?
The InChIKey is BTSPMUDHYMXREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-3-5-11(6-4-10)12-9-14(17)19(18-12)13-7-8-22-15(13)16(20)21-2/h3-9H,17H2,1-2H3.
What are the key properties of methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate?
methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-amino-3-(4-methylphenyl)pyrazol-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 135065953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).