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

C18H20FN3O4 — CID 120542330

IUPAC4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCOCC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O4/c1-12-15(10-21-22(12)14-4-2-13(19)3-5-14)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)
InChIKeyCTIBNDAOCSPDJG-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.93
Rot. Bonds5

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

4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542330) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542330
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1c(C(=O)NCC2(C(=O)O)CCOCC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H20FN3O4/c1-12-15(10-21-22(12)14-4-2-13(19)3-5-14)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)
InChIKeyCTIBNDAOCSPDJG-UHFFFAOYSA-N
XLogP1.93
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542116
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
N-(2-bromoprop-2-enyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 47438698
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 17467172
N-(2-amino-2-methylpropyl)-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 119627135
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541842
1-[[[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544055
4-[[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541625
4-[[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120542844
5-methyl-1-[4-[(4-methyloxan-4-yl)carbamoyl]phenyl]pyrazole-4-carboxylic acid
CID 167884174
1-(4-fluorophenyl)-5-methyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide
CID 119446091

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120542330) is 4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is Cc1c(C(=O)NCC2(C(=O)O)CCOCC2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is CTIBNDAOCSPDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-12-15(10-21-22(12)14-4-2-13(19)3-5-14)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-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 361.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).