5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid

C20H15FN4O3 — CID 146230091

IUPAC5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid
SMILESNc1cnn(Cc2ccc(-c3ccc(-c4cc(C(=O)O)no4)c(F)c3)cc2)c1
InChIInChI=1S/C20H15FN4O3/c21-17-7-14(5-6-16(17)19-8-18(20(26)27)24-28-19)13-3-1-12(2-4-13)10-25-11-15(22)9-23-25/h1-9,11H,10,22H2,(H,26,27)
InChIKeyWKEPBVHUNUVAIN-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.67
Rot. Bonds5

About 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid

5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 146230091) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID146230091
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid
SMILESNc1cnn(Cc2ccc(-c3ccc(-c4cc(C(=O)O)no4)c(F)c3)cc2)c1
InChIInChI=1S/C20H15FN4O3/c21-17-7-14(5-6-16(17)19-8-18(20(26)27)24-28-19)13-3-1-12(2-4-13)10-25-11-15(22)9-23-25/h1-9,11H,10,22H2,(H,26,27)
InChIKeyWKEPBVHUNUVAIN-UHFFFAOYSA-N
XLogP3.67
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 3159574
5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)isoxazole-3-carboxylic acid
CID 6484393
5-(1,3-dimethyl-1H-pyrazol-4-yl)isoxazole-3-carboxylic acid
CID 3161121
5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
CID 1093761
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-5-(3-methoxyphenyl)isoxazole-3-carboxamide
CID 3238250
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 5093515
4-[[4-[(5-Tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid
CID 24828962
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-hydroxybenzamide
CID 155533921
N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 4867418
5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220493
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 146220585
5-cyclohexyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220610

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid (CID 146230091) is 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid is Nc1cnn(Cc2ccc(-c3ccc(-c4cc(C(=O)O)no4)c(F)c3)cc2)c1.
What is the InChIKey of 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is WKEPBVHUNUVAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3/c21-17-7-14(5-6-16(17)19-8-18(20(26)27)24-28-19)13-3-1-12(2-4-13)10-25-11-15(22)9-23-25/h1-9,11H,10,22H2,(H,26,27).
What are the key properties of 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 378.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(4-aminopyrazol-1-yl)methyl]phenyl]-2-fluorophenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 146230091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).