6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid

C17H22N4O3 — CID 108812931

IUPAC6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid
SMILESCn1nc(NC(=O)NCCCCCC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C17H22N4O3/c1-21-14(13-8-4-2-5-9-13)12-15(20-21)19-17(24)18-11-7-3-6-10-16(22)23/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,22,23)(H2,18,19,20,24)
InChIKeyILRNJLTUUFNHHK-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.85
Rot. Bonds8

About 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid

6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid (PubChem CID 108812931) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid
PubChem CID108812931
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid
SMILESCn1nc(NC(=O)NCCCCCC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C17H22N4O3/c1-21-14(13-8-4-2-5-9-13)12-15(20-21)19-17(24)18-11-7-3-6-10-16(22)23/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,22,23)(H2,18,19,20,24)
InChIKeyILRNJLTUUFNHHK-UHFFFAOYSA-N
XLogP2.85
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxypropyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813031
1-(2-cyanoethyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813212
1-[2-(2-bromophenyl)ethyl]-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813193
4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108813013
1-(2,6-dichlorophenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813139
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
CID 80688771
ethyl 4-[[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]methyl]benzoate
CID 108813178
1-(4-chloro-2,5-dimethoxyphenyl)-3-(1-methyl-5-phenylpyrazol-3-yl)urea
CID 108813138
4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid
CID 122089041
6-[(1-methylindazole-3-carbonyl)amino]hexanoic acid
CID 103116333
7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
CID 107601826
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid (CID 108812931) is 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid is Cn1nc(NC(=O)NCCCCCC(=O)O)cc1-c1ccccc1.
What is the InChIKey of 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid?
The InChIKey is ILRNJLTUUFNHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-21-14(13-8-4-2-5-9-13)12-15(20-21)19-17(24)18-11-7-3-6-10-16(22)23/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,22,23)(H2,18,19,20,24).
What are the key properties of 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid?
6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid has a molecular weight of 330.39 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methyl-5-phenylpyrazol-3-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 108812931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).