4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

C18H20ClN3O4 — CID 120542922

IUPAC4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCOCC2)nn1-c1ccccc1Cl
InChIInChI=1S/C18H20ClN3O4/c1-12-10-14(21-22(12)15-5-3-2-4-13(15)19)16(23)20-11-18(17(24)25)6-8-26-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,20,23)(H,24,25)
InChIKeyJZHNASNLAXZDOK-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.45
Rot. Bonds5

About 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542922) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542922
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCOCC2)nn1-c1ccccc1Cl
InChIInChI=1S/C18H20ClN3O4/c1-12-10-14(21-22(12)15-5-3-2-4-13(15)19)16(23)20-11-18(17(24)25)6-8-26-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,20,23)(H,24,25)
InChIKeyJZHNASNLAXZDOK-UHFFFAOYSA-N
XLogP2.45
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542009
7-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]heptanoic acid
CID 120524080
1-(3-chlorophenyl)-5-methyl-N-[(3-methyloxolan-3-yl)methyl]pyrazole-3-carboxamide
CID 146126301
4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542116
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
1-[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528269
1-[[(1,5-dimethylpyrazole-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120543687
4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438424
cis-(1R,3S)-3-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678931
3-[2-[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422389
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
4-[[(2-methylcyclopentene-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542195

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542922) is 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)nn1-c1ccccc1Cl.
What is the InChIKey of 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is JZHNASNLAXZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-12-10-14(21-22(12)15-5-3-2-4-13(15)19)16(23)20-11-18(17(24)25)6-8-26-9-7-18/h2-5,10H,6-9,11H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 377.83 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-chlorophenyl)-5-methylpyrazole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).