methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate

C8H13N3O2 — CID 117213905

IUPACmethyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(C)C)c1N
InChIInChI=1S/C8H13N3O2/c1-5(2)11-7(9)6(4-10-11)8(12)13-3/h4-5H,9H2,1-3H3
InChIKeyUQUKPKIQSQJTMU-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.83
Rot. Bonds2

About methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate

methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate (PubChem CID 117213905) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate
PubChem CID117213905
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C(C)C)c1N
InChIInChI=1S/C8H13N3O2/c1-5(2)11-7(9)6(4-10-11)8(12)13-3/h4-5H,9H2,1-3H3
InChIKeyUQUKPKIQSQJTMU-UHFFFAOYSA-N
XLogP0.83
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate (CID 117213905) is methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate is COC(=O)c1cnn(C(C)C)c1N.
What is the InChIKey of methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is UQUKPKIQSQJTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)11-7(9)6(4-10-11)8(12)13-3/h4-5H,9H2,1-3H3.
What are the key properties of methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate?
methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 117213905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).