methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

C17H21N7O3 — CID 74624441

IUPACmethyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCOC(=O)C1NNC2CCC(NC(=O)c3cccc(-n4cnnn4)c3)CC21
InChIInChI=1S/C17H21N7O3/c1-27-17(26)15-13-8-11(5-6-14(13)20-21-15)19-16(25)10-3-2-4-12(7-10)24-9-18-22-23-24/h2-4,7,9,11,13-15,20-21H,5-6,8H2,1H3,(H,19,25)
InChIKeyIJPYOFVMSCILQF-UHFFFAOYSA-N
MW371.40 g/mol
LogP-0.42
Rot. Bonds4

About methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate

methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (PubChem CID 74624441) has the molecular formula C17H21N7O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
PubChem CID74624441
Molecular FormulaC17H21N7O3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Namemethyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
SMILESCOC(=O)C1NNC2CCC(NC(=O)c3cccc(-n4cnnn4)c3)CC21
InChIInChI=1S/C17H21N7O3/c1-27-17(26)15-13-8-11(5-6-14(13)20-21-15)19-16(25)10-3-2-4-12(7-10)24-9-18-22-23-24/h2-4,7,9,11,13-15,20-21H,5-6,8H2,1H3,(H,19,25)
InChIKeyIJPYOFVMSCILQF-UHFFFAOYSA-N
XLogP-0.42
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-methylpiperidin-4-yl)-3-(tetrazol-1-yl)benzamide;hydrochloride
CID 120601332
methyl 5-(1,3-benzodioxole-5-carbonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 74624349
N-[(1R,2S)-2-methylcyclohexyl]-3-(tetrazol-1-yl)benzamide
CID 28935459
N-[(3R)-1-ethylpiperidin-3-yl]-3-(tetrazol-1-yl)benzamide
CID 95296179
N-(cyclohexylmethyl)-3-(tetrazol-1-yl)benzamide
CID 42997884
methyl 5-[(2,3,4-trimethoxybenzoyl)amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate
CID 85497368
N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)piperidin-4-yl]-3-(tetrazol-1-yl)benzamide
CID 136962362
N-(3-methylcyclopentyl)-4-(tetrazol-1-yl)benzamide
CID 114550130
N-(dicyclopropylmethyl)-3-(tetrazol-1-yl)benzamide
CID 25492900
N-(4-benzamido-2,5-dimethoxyphenyl)-3-(tetrazol-1-yl)benzamide
CID 26210844
N-(1-methoxypropan-2-yl)-3-(tetrazol-1-yl)benzamide
CID 47005557
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate (CID 74624441) is methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is COC(=O)C1NNC2CCC(NC(=O)c3cccc(-n4cnnn4)c3)CC21.
What is the InChIKey of methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
The InChIKey is IJPYOFVMSCILQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3/c1-27-17(26)15-13-8-11(5-6-14(13)20-21-15)19-16(25)10-3-2-4-12(7-10)24-9-18-22-23-24/h2-4,7,9,11,13-15,20-21H,5-6,8H2,1H3,(H,19,25).
What are the key properties of methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate?
methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate has a molecular weight of 371.40 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(tetrazol-1-yl)benzoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 74624441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).