methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate

C12H16N4O2S — CID 106044826

IUPACmethyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2cnn(C)c2C)cc1N
InChIInChI=1S/C12H16N4O2S/c1-7-8(6-15-16(7)2)5-14-10-4-9(13)11(19-10)12(17)18-3/h4,6,14H,5,13H2,1-3H3
InChIKeyYVOFBQJQFZIUAP-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.77
Rot. Bonds4

About methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate

methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate (PubChem CID 106044826) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
PubChem CID106044826
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Namemethyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCc2cnn(C)c2C)cc1N
InChIInChI=1S/C12H16N4O2S/c1-7-8(6-15-16(7)2)5-14-10-4-9(13)11(19-10)12(17)18-3/h4,6,14H,5,13H2,1-3H3
InChIKeyYVOFBQJQFZIUAP-UHFFFAOYSA-N
XLogP1.77
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophen-2-yl]-cyclopropylmethanone
CID 106044803
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylsulfanylthiophene-2-carboxylate
CID 106044735
methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
CID 106039348
methyl 3-amino-5-[(4-methylphenyl)methylamino]thiophene-2-carboxylate
CID 103426331
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
ethyl 3-amino-5-[(1-methylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 103507819
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
methyl 3-amino-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]thiophene-2-carboxylate
CID 103509921
3-amino-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzamide
CID 114139144
methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
CID 103420123
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrimidine-2,4,6-triamine
CID 114139819
methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate
CID 146474722

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate (CID 106044826) is methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate is COC(=O)c1sc(NCc2cnn(C)c2C)cc1N.
What is the InChIKey of methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate?
The InChIKey is YVOFBQJQFZIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7-8(6-15-16(7)2)5-14-10-4-9(13)11(19-10)12(17)18-3/h4,6,14H,5,13H2,1-3H3.
What are the key properties of methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate?
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 106044826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).