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

C18H20ClN3O4 — CID 120542116

IUPAC4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCOCC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O4/c1-12-15(10-21-22(12)14-4-2-3-13(19)9-14)16(23)20-11-18(17(24)25)5-7-26-8-6-18/h2-4,9-10H,5-8,11H2,1H3,(H,20,23)(H,24,25)
InChIKeyRYNPUAIZKHDQIL-UHFFFAOYSA-N
MW377.83 g/mol
LogP2.45
Rot. Bonds5

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

4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542116) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542116
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Name4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCOCC2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C18H20ClN3O4/c1-12-15(10-21-22(12)14-4-2-3-13(19)9-14)16(23)20-11-18(17(24)25)5-7-26-8-6-18/h2-4,9-10H,5-8,11H2,1H3,(H,20,23)(H,24,25)
InChIKeyRYNPUAIZKHDQIL-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-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542330
1-(3-chlorophenyl)-N-(2-hydroxypropyl)-5-methylpyrazole-4-carboxamide
CID 78855753
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide
CID 119512036
N-[1-(aminomethyl)cyclopentyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119566491
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
1-[[[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544055
4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542936
1-(3-chlorophenyl)-5-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119512035
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 120925521
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542116) is 4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is Cc1c(C(=O)NCC2(C(=O)O)CCOCC2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is RYNPUAIZKHDQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-12-15(10-21-22(12)14-4-2-3-13(19)9-14)16(23)20-11-18(17(24)25)5-7-26-8-6-18/h2-4,9-10H,5-8,11H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-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-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).