(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate

C13H17N3O2S — CID 64772473

IUPAC(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCc2ccn(C(C)C)n2)cc1N
InChIInChI=1S/C13H17N3O2S/c1-8(2)16-5-4-10(15-16)7-18-13(17)12-6-11(14)9(3)19-12/h4-6,8H,7,14H2,1-3H3
InChIKeyZPXZQJJSIODKGJ-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.77
Rot. Bonds4

About (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate

(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 64772473) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID64772473
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCc2ccn(C(C)C)n2)cc1N
InChIInChI=1S/C13H17N3O2S/c1-8(2)16-5-4-10(15-16)7-18-13(17)12-6-11(14)9(3)19-12/h4-6,8H,7,14H2,1-3H3
InChIKeyZPXZQJJSIODKGJ-UHFFFAOYSA-N
XLogP2.77
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-propan-2-ylpyrazol-3-yl)methyl 3-amino-4-methylbenzoate
CID 64772306
(1-propan-2-ylpyrazol-3-yl)methyl 2-aminobenzoate
CID 64772466
imidazo[2,1-b][1,3]thiazol-6-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 115334073
(1-propan-2-ylpyrazol-3-yl)methyl 5-amino-2-fluorobenzoate
CID 64772472
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
pyrimidin-2-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 55108746
cyanomethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61316963
2-hydroxyethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61316008
1,3-thiazol-5-ylmethyl 4-amino-5-methylthiophene-2-carboxylate
CID 112643735
(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 61314686
3,3-dimethylbutyl 4-amino-5-methylthiophene-2-carboxylate
CID 61481561
(2-methoxy-5-methylphenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 62162231

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate (CID 64772473) is (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCc2ccn(C(C)C)n2)cc1N.
What is the InChIKey of (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is ZPXZQJJSIODKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(2)16-5-4-10(15-16)7-18-13(17)12-6-11(14)9(3)19-12/h4-6,8H,7,14H2,1-3H3.
What are the key properties of (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate?
(1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrazol-3-yl)methyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 64772473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).