cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid

C21H25N3O3 — CID 120678955

IUPACcis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)N[C@H]3CC[C@@H](C(=O)O)C3)c3c2CCCC3)cc1
InChIInChI=1S/C21H25N3O3/c1-13-6-10-16(11-7-13)24-18-5-3-2-4-17(18)19(23-24)20(25)22-15-9-8-14(12-15)21(26)27/h6-7,10-11,14-15H,2-5,8-9,12H2,1H3,(H,22,25)(H,26,27)/t14-,15+/m1/s1
InChIKeyZULVZSZXZHYKGA-CABCVRRESA-N
MW367.45 g/mol
LogP3.04
Rot. Bonds4

About cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678955) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678955
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namecis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)N[C@H]3CC[C@@H](C(=O)O)C3)c3c2CCCC3)cc1
InChIInChI=1S/C21H25N3O3/c1-13-6-10-16(11-7-13)24-18-5-3-2-4-17(18)19(23-24)20(25)22-15-9-8-14(12-15)21(26)27/h6-7,10-11,14-15H,2-5,8-9,12H2,1H3,(H,22,25)(H,26,27)/t14-,15+/m1/s1
InChIKeyZULVZSZXZHYKGA-CABCVRRESA-N
XLogP3.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,3R)-3-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676099
4-[[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230031
cis-(1S,3R)-3-[[1-(2-fluoro-6-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 122108654
4-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229458
3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
CID 119351217
1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16776357
N-cyclopropyl-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 18136479
1-[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 119166353
N-[2-(methylamino)ethyl]-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 119503192
N-[(3S)-1-cyclopropyl-2-oxopyrrolidin-3-yl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 99780312
1-(4-methylphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55866998
N-(3-hydroxybutan-2-yl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146126250

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678955) is cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1ccc(-n2nc(C(=O)N[C@H]3CC[C@@H](C(=O)O)C3)c3c2CCCC3)cc1.
What is the InChIKey of cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is ZULVZSZXZHYKGA-CABCVRRESA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-6-10-16(11-7-13)24-18-5-3-2-4-17(18)19(23-24)20(25)22-15-9-8-14(12-15)21(26)27/h6-7,10-11,14-15H,2-5,8-9,12H2,1H3,(H,22,25)(H,26,27)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).