2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid

C18H20FN3O4 — CID 146081023

IUPAC2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(NC(=O)C1CCCO1)C(=O)O
InChIInChI=1S/C18H20FN3O4/c1-10-15(11(2)22(21-10)13-7-5-12(19)6-8-13)16(18(24)25)20-17(23)14-4-3-9-26-14/h5-8,14,16H,3-4,9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyRIBXONWPUSBZJN-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.05
Rot. Bonds5

About 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid (PubChem CID 146081023) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid
PubChem CID146081023
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(NC(=O)C1CCCO1)C(=O)O
InChIInChI=1S/C18H20FN3O4/c1-10-15(11(2)22(21-10)13-7-5-12(19)6-8-13)16(18(24)25)20-17(23)14-4-3-9-26-14/h5-8,14,16H,3-4,9H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyRIBXONWPUSBZJN-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238965
ethyl (2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(2R,4R)-2-ethyloxane-4-carbonyl]amino]acetate
CID 100680123
3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855482
5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 30823116
ethyl (2R)-2-[(4-cyanobenzoyl)amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 25486704
(2R)-2-(oxolane-2-carbonylamino)propanoic acid
CID 20848014
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 42945755
2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115284229
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
(2S)-N-[(1S)-1-phenylethyl]oxolane-2-carboxamide
CID 896917
5-methyl-N'-(oxolane-2-carbonyl)-1-phenylpyrazole-3-carbohydrazide
CID 60556519
1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroindazole-7-carboxylic acid
CID 115058211

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid (CID 146081023) is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1C(NC(=O)C1CCCO1)C(=O)O.
What is the InChIKey of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid?
The InChIKey is RIBXONWPUSBZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-10-15(11(2)22(21-10)13-7-5-12(19)6-8-13)16(18(24)25)20-17(23)14-4-3-9-26-14/h5-8,14,16H,3-4,9H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid?
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid has a molecular weight of 361.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(oxolane-2-carbonylamino)acetic acid is sourced from PubChem (CID 146081023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).