7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid

C18H22ClN3O3 — CID 120524080

IUPAC7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid
SMILESCc1cc(C(=O)NCCCCCCC(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-13-12-15(21-22(13)16-9-6-5-8-14(16)19)18(25)20-11-7-3-2-4-10-17(23)24/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyPNCNWIXHYZMNSW-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.60
Rot. Bonds9

About 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid

7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid (PubChem CID 120524080) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid
PubChem CID120524080
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid
SMILESCc1cc(C(=O)NCCCCCCC(=O)O)nn1-c1ccccc1Cl
InChIInChI=1S/C18H22ClN3O3/c1-13-12-15(21-22(13)16-9-6-5-8-14(16)19)18(25)20-11-7-3-2-4-10-17(23)24/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyPNCNWIXHYZMNSW-UHFFFAOYSA-N
XLogP3.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389
4-[[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]butanoic acid
CID 122089041
N-(3-acetamidopropyl)-1-(2-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110630786
4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542922
7-[[1-(2-fluorophenyl)-6-oxopyridazine-3-carbonyl]amino]heptanoic acid
CID 120524043
cis-(1R,3S)-3-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678931
6-(pyridine-2-carbonylamino)hexanoic acid
CID 16792895
1-(2-chlorophenyl)-N-[(1S)-1-(furan-2-yl)-2-hydroxyethyl]-5-methylpyrazole-3-carboxamide
CID 97337801
6-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]hexanoic acid
CID 119219679
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
N-(3-cyclopentylpropyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55761903
2-[butan-2-yl-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]acetic acid
CID 120529915

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid (CID 120524080) is 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid is Cc1cc(C(=O)NCCCCCCC(=O)O)nn1-c1ccccc1Cl.
What is the InChIKey of 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid?
The InChIKey is PNCNWIXHYZMNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-13-12-15(21-22(13)16-9-6-5-8-14(16)19)18(25)20-11-7-3-2-4-10-17(23)24/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid?
7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid has a molecular weight of 363.85 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 120524080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).