tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate

C16H18N4O4 — CID 143150338

IUPACtert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C=C(C(N)=O)C(N)=O)c2ccccc21
InChIInChI=1S/C16H18N4O4/c1-16(2,3)24-15(23)20-12-7-5-4-6-9(12)11(19-20)8-10(13(17)21)14(18)22/h4-8H,1-3H3,(H2,17,21)(H2,18,22)
InChIKeyAWCJHSLMRRTFOJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.17
Rot. Bonds3

About tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate

tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate (PubChem CID 143150338) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
PubChem CID143150338
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Nametert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C=C(C(N)=O)C(N)=O)c2ccccc21
InChIInChI=1S/C16H18N4O4/c1-16(2,3)24-15(23)20-12-7-5-4-6-9(12)11(19-20)8-10(13(17)21)14(18)22/h4-8H,1-3H3,(H2,17,21)(H2,18,22)
InChIKeyAWCJHSLMRRTFOJ-UHFFFAOYSA-N
XLogP1.17
TPSA130.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
CID 151462343
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate
CID 102150003
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate (CID 143150338) is tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(C=C(C(N)=O)C(N)=O)c2ccccc21.
What is the InChIKey of tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate?
The InChIKey is AWCJHSLMRRTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-16(2,3)24-15(23)20-12-7-5-4-6-9(12)11(19-20)8-10(13(17)21)14(18)22/h4-8H,1-3H3,(H2,17,21)(H2,18,22).
What are the key properties of tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate?
tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate is sourced from PubChem (CID 143150338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).