2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C17H18FN3O4 — CID 120547481

IUPAC2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3O4/c18-12-3-5-13(6-4-12)21-8-7-14(20-21)16(22)19-15(17(23)24)11-2-1-9-25-10-11/h3-8,11,15H,1-2,9-10H2,(H,19,22)(H,23,24)
InChIKeyBZSIKAXOPDOCOJ-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.62
Rot. Bonds5

About 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547481) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547481
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3O4/c18-12-3-5-13(6-4-12)21-8-7-14(20-21)16(22)19-15(17(23)24)11-2-1-9-25-10-11/h3-8,11,15H,1-2,9-10H2,(H,19,22)(H,23,24)
InChIKeyBZSIKAXOPDOCOJ-UHFFFAOYSA-N
XLogP1.62
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549037
2-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548114
2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547937
N-cyclooctyl-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 38701604
2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548037
2-(oxan-3-yl)-2-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]acetic acid
CID 120548158
(2S)-2-[[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469510
2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 120548981
2-cyclopropyl-2-[[1-(2-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 119213154
(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 129470400
2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547998
2-[[4-(4-fluorophenyl)-5-methylthiophene-2-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547552

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547481) is 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is BZSIKAXOPDOCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c18-12-3-5-13(6-4-12)21-8-7-14(20-21)16(22)19-15(17(23)24)11-2-1-9-25-10-11/h3-8,11,15H,1-2,9-10H2,(H,19,22)(H,23,24).
What are the key properties of 2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 347.35 g/mol, XLogP of 1.62, 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)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).