5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid

C17H21N3O4 — CID 170491252

IUPAC5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc2[nH]nc(C(=O)O)c2c1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)18-9-5-4-6-11-7-8-13-12(10-11)14(15(21)22)20-19-13/h4,6-8,10H,5,9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyHPJPLPWDSXSGAY-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.19
Rot. Bonds5

About 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid

5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid (PubChem CID 170491252) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid
PubChem CID170491252
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc2[nH]nc(C(=O)O)c2c1
InChIInChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)18-9-5-4-6-11-7-8-13-12(10-11)14(15(21)22)20-19-13/h4,6-8,10H,5,9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyHPJPLPWDSXSGAY-UHFFFAOYSA-N
XLogP3.19
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
5-(3-oxoprop-1-enyl)-1H-indazole-3-carboxylic acid
CID 169459751
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate
CID 170490901
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
CID 170491246
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid (CID 170491252) is 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid is CC(C)(C)OC(=O)NCCC=Cc1ccc2[nH]nc(C(=O)O)c2c1.
What is the InChIKey of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid?
The InChIKey is HPJPLPWDSXSGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2,3)24-16(23)18-9-5-4-6-11-7-8-13-12(10-11)14(15(21)22)20-19-13/h4,6-8,10H,5,9H2,1-3H3,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid?
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 170491252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).