(5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C17H25N3O3 — CID 95197439

IUPAC(5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)CC1(C)COC1)C2
InChIInChI=1S/C17H25N3O3/c1-4-7-20-14-6-5-12(8-13(14)15(18-20)16(21)22)19(3)9-17(2)10-23-11-17/h4,12H,1,5-11H2,2-3H3,(H,21,22)/t12-/m0/s1
InChIKeyQHPLPPFGFRANET-LBPRGKRZSA-N
MW319.41 g/mol
LogP1.59
Rot. Bonds6

About (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid

(5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 95197439) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID95197439
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name(5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)CC1(C)COC1)C2
InChIInChI=1S/C17H25N3O3/c1-4-7-20-14-6-5-12(8-13(14)15(18-20)16(21)22)19(3)9-17(2)10-23-11-17/h4,12H,1,5-11H2,2-3H3,(H,21,22)/t12-/m0/s1
InChIKeyQHPLPPFGFRANET-LBPRGKRZSA-N
XLogP1.59
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 95197439) is (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C=CCn1nc(C(=O)O)c2c1CC[C@H](N(C)CC1(C)COC1)C2.
What is the InChIKey of (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is QHPLPPFGFRANET-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-7-20-14-6-5-12(8-13(14)15(18-20)16(21)22)19(3)9-17(2)10-23-11-17/h4,12H,1,5-11H2,2-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
(5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 95197439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).