3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid

C18H21N3O3 — CID 119351217

IUPAC3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(-n2nc(C(=O)NCCC(=O)O)c3c2CCCC3)cc1
InChIInChI=1S/C18H21N3O3/c1-12-6-8-13(9-7-12)21-15-5-3-2-4-14(15)17(20-21)18(24)19-11-10-16(22)23/h6-9H,2-5,10-11H2,1H3,(H,19,24)(H,22,23)
InChIKeyFQYMJYGVERAQML-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.26
Rot. Bonds5

About 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid

3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid (PubChem CID 119351217) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
PubChem CID119351217
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(-n2nc(C(=O)NCCC(=O)O)c3c2CCCC3)cc1
InChIInChI=1S/C18H21N3O3/c1-12-6-8-13(9-7-12)21-15-5-3-2-4-14(15)17(20-21)18(24)19-11-10-16(22)23/h6-9H,2-5,10-11H2,1H3,(H,19,24)(H,22,23)
InChIKeyFQYMJYGVERAQML-UHFFFAOYSA-N
XLogP2.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(methylamino)ethyl]-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 119503192
N-[2-(4-aminophenyl)ethyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119547507
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
3-[[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207207
1-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42492084
N-(2-anilino-2-oxoethyl)-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55957907
2-[[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
CID 119223631
N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55598782
2-[(1-phenyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]acetic acid
CID 175587571
2-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetic acid
CID 119171571
N-(3-hydroxybutan-2-yl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146126250
1-(4-methylphenyl)-N-(2-pyridin-3-ylethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 37030789

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid (CID 119351217) is 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid is Cc1ccc(-n2nc(C(=O)NCCC(=O)O)c3c2CCCC3)cc1.
What is the InChIKey of 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid?
The InChIKey is FQYMJYGVERAQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-6-8-13(9-7-12)21-15-5-3-2-4-14(15)17(20-21)18(24)19-11-10-16(22)23/h6-9H,2-5,10-11H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid?
3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119351217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).