methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate

C9H15N3O2 — CID 45275143

IUPACmethyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(N)n[nH]c1C(C)(C)C
InChIInChI=1S/C9H15N3O2/c1-9(2,3)6-5(8(13)14-4)7(10)12-11-6/h1-4H3,(H3,10,11,12)
InChIKeyBOZLOQYWJOECNT-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.08
Rot. Bonds1

About methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate

methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate (PubChem CID 45275143) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate
PubChem CID45275143
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(N)n[nH]c1C(C)(C)C
InChIInChI=1S/C9H15N3O2/c1-9(2,3)6-5(8(13)14-4)7(10)12-11-6/h1-4H3,(H3,10,11,12)
InChIKeyBOZLOQYWJOECNT-UHFFFAOYSA-N
XLogP1.08
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate (CID 45275143) is methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate is COC(=O)c1c(N)n[nH]c1C(C)(C)C.
What is the InChIKey of methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate?
The InChIKey is BOZLOQYWJOECNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,3)6-5(8(13)14-4)7(10)12-11-6/h1-4H3,(H3,10,11,12).
What are the key properties of methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate?
methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-tert-butyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 45275143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).