3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid

C16H20N4O3 — CID 150249549

IUPAC3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid
SMILESCCN1C[C@@H]2C[C@H]1CN2C(=O)C1(C(=O)O)NNc2ccccc21
InChIInChI=1S/C16H20N4O3/c1-2-19-8-11-7-10(19)9-20(11)14(21)16(15(22)23)12-5-3-4-6-13(12)17-18-16/h3-6,10-11,17-18H,2,7-9H2,1H3,(H,22,23)/t10-,11-,16?/m0/s1
InChIKeyFZFZMKYTNDVYNE-LFVMAQABSA-N
MW316.36 g/mol
LogP0.20
Rot. Bonds3

About 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid

3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid (PubChem CID 150249549) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid
PubChem CID150249549
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid
SMILESCCN1C[C@@H]2C[C@H]1CN2C(=O)C1(C(=O)O)NNc2ccccc21
InChIInChI=1S/C16H20N4O3/c1-2-19-8-11-7-10(19)9-20(11)14(21)16(15(22)23)12-5-3-4-6-13(12)17-18-16/h3-6,10-11,17-18H,2,7-9H2,1H3,(H,22,23)/t10-,11-,16?/m0/s1
InChIKeyFZFZMKYTNDVYNE-LFVMAQABSA-N
XLogP0.20
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid?
The IUPAC name of 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid (CID 150249549) is 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid.
What is the SMILES notation for 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid?
The canonical SMILES for 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid is CCN1C[C@@H]2C[C@H]1CN2C(=O)C1(C(=O)O)NNc2ccccc21.
What is the InChIKey of 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid?
The InChIKey is FZFZMKYTNDVYNE-LFVMAQABSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-19-8-11-7-10(19)9-20(11)14(21)16(15(22)23)12-5-3-4-6-13(12)17-18-16/h3-6,10-11,17-18H,2,7-9H2,1H3,(H,22,23)/t10-,11-,16?/m0/s1.
What are the key properties of 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid?
3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,2-dihydroindazole-3-carboxylic acid is sourced from PubChem (CID 150249549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).