methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate

C10H18N4O2 — CID 102808854

IUPACmethyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate
SMILESCCC(C)n1nc(NC)c(C(=O)OC)c1N
InChIInChI=1S/C10H18N4O2/c1-5-6(2)14-8(11)7(10(15)16-4)9(12-3)13-14/h6H,5,11H2,1-4H3,(H,12,13)
InChIKeyDAMOOEAIQFYCAA-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.26
Rot. Bonds4

About methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate

methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate (PubChem CID 102808854) has the molecular formula C10H18N4O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate
PubChem CID102808854
Molecular FormulaC10H18N4O2
Molecular Weight226.28 g/mol
Exact Mass226.14
IUPAC Namemethyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate
SMILESCCC(C)n1nc(NC)c(C(=O)OC)c1N
InChIInChI=1S/C10H18N4O2/c1-5-6(2)14-8(11)7(10(15)16-4)9(12-3)13-14/h6H,5,11H2,1-4H3,(H,12,13)
InChIKeyDAMOOEAIQFYCAA-UHFFFAOYSA-N
XLogP1.26
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate
CID 102808835
methyl 5-amino-3-(methylamino)-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylate
CID 102809021
methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808968
methyl 5-amino-3-[ethyl(methyl)amino]-1-pentan-3-ylpyrazole-4-carboxylate
CID 102808860
methyl 5-amino-1-(2-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808592
methyl 5-amino-4-ethyl-1-propan-2-ylpyrazole-3-carboxylate
CID 105465044
methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102809174
methyl 5-bromo-1-butan-2-ylindazole-3-carboxylate
CID 175498315
methyl 5-bromo-1-[(2S)-butan-2-yl]indazole-3-carboxylate
CID 170559471
methyl 5-amino-1-butyl-3-(1-cyclopropylethylamino)pyrazole-4-carboxylate
CID 102808792
ethyl 3-amino-1-butan-2-yl-4-chloropyrazole-5-carboxylate
CID 19619970
methyl 5-amino-3-(ethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808113

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate (CID 102808854) is methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate is CCC(C)n1nc(NC)c(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate?
The InChIKey is DAMOOEAIQFYCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2/c1-5-6(2)14-8(11)7(10(15)16-4)9(12-3)13-14/h6H,5,11H2,1-4H3,(H,12,13).
What are the key properties of methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate?
methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-butan-2-yl-3-(methylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 102808854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).