2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid

C18H21N3O3 — CID 75495605

IUPAC2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid
SMILESO=C(NCC(Cc1ccccc1)C(=O)O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C18H21N3O3/c22-17(16-14-8-4-5-9-15(14)20-21-16)19-11-13(18(23)24)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyZRQVMYCRLAIIPR-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.96
Rot. Bonds6

About 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid

2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid (PubChem CID 75495605) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid
PubChem CID75495605
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid
SMILESO=C(NCC(Cc1ccccc1)C(=O)O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C18H21N3O3/c22-17(16-14-8-4-5-9-15(14)20-21-16)19-11-13(18(23)24)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,22)(H,20,21)(H,23,24)
InChIKeyZRQVMYCRLAIIPR-UHFFFAOYSA-N
XLogP1.96
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;hydrochloride
CID 44667187
N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110621461
N-phenyl-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 53017362
N-(2-methylpropyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388801
2-benzyl-3-[(4-bromo-5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]propanoic acid
CID 119233619
N-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112820541
N-(2-naphthalen-2-ylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112821536
N-(1-phenylpropylideneamino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 3455772
N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112841611
N-[(2R)-2-(hydroxymethyl)-3-thiophen-3-ylpropyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 97445497
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110888333
N-[(2-fluorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388826

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid?
The IUPAC name of 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid (CID 75495605) is 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid?
The canonical SMILES for 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid is O=C(NCC(Cc1ccccc1)C(=O)O)c1n[nH]c2c1CCCC2.
What is the InChIKey of 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid?
The InChIKey is ZRQVMYCRLAIIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17(16-14-8-4-5-9-15(14)20-21-16)19-11-13(18(23)24)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid?
2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid is sourced from PubChem (CID 75495605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).