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

C8H13N3O2 — CID 117219177

IUPACmethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)cnn1C(C)C
InChIInChI=1S/C8H13N3O2/c1-5(2)11-7(8(12)13-3)6(9)4-10-11/h4-5H,9H2,1-3H3
InChIKeyRAOQKBXPPOEHPL-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.83
Rot. Bonds2

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

methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 117219177) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
PubChem CID117219177
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namemethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N)cnn1C(C)C
InChIInChI=1S/C8H13N3O2/c1-5(2)11-7(8(12)13-3)6(9)4-10-11/h4-5H,9H2,1-3H3
InChIKeyRAOQKBXPPOEHPL-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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Related Compounds

ethyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219180
(3-hydroxyphenyl) 4-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117219135
4-amino-N-cyclobutyl-1-propan-2-ylpyrazole-5-carboxamide
CID 117219054
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
1-(5-amino-1-propan-2-ylpyrazol-4-yl)ethanone
CID 119054332
4-(methoxymethyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117216857
1,5-di(propan-2-yl)pyrazol-4-amine
CID 66442434
4-N,5-N-dimethyl-1-propan-2-ylpyrazole-4,5-dicarboxamide
CID 154882458
(2-amino-3-methoxyphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 107469171
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 83876724
methyl 5-amino-4-ethyl-1-propan-2-ylpyrazole-3-carboxylate
CID 105465044
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate (CID 117219177) is methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate is COC(=O)c1c(N)cnn1C(C)C.
What is the InChIKey of methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is RAOQKBXPPOEHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)11-7(8(12)13-3)6(9)4-10-11/h4-5H,9H2,1-3H3.
What are the key properties of methyl 4-amino-1-propan-2-ylpyrazole-5-carboxylate?
methyl 4-amino-1-propan-2-ylpyrazole-5-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 4-amino-1-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 117219177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).