tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate

C8H15N3O2 — CID 151599074

IUPACtert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)C=CNN1
InChIInChI=1S/C8H15N3O2/c1-7(2,3)13-6(12)8(9)4-5-10-11-8/h4-5,10-11H,9H2,1-3H3
InChIKeyQKCDONRDNCAHGH-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.40
Rot. Bonds1

About tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate

tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate (PubChem CID 151599074) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate
PubChem CID151599074
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Nametert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)C=CNN1
InChIInChI=1S/C8H15N3O2/c1-7(2,3)13-6(12)8(9)4-5-10-11-8/h4-5,10-11H,9H2,1-3H3
InChIKeyQKCDONRDNCAHGH-UHFFFAOYSA-N
XLogP-0.40
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl acetate;iron
CID 174907269
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CID 88669499
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate?
The IUPAC name of tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate (CID 151599074) is tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate is CC(C)(C)OC(=O)C1(N)C=CNN1.
What is the InChIKey of tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate?
The InChIKey is QKCDONRDNCAHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-7(2,3)13-6(12)8(9)4-5-10-11-8/h4-5,10-11H,9H2,1-3H3.
What are the key properties of tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate?
tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate has a molecular weight of 185.23 g/mol, XLogP of -0.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 151599074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).