2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid

C23H19F3N4O5 — CID 155884097

IUPAC2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
SMILESCOc1cccc2oc(C3=C(CC(=O)O)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C23H19F3N4O5/c1-34-13-8-5-9-14-18(13)28-21(35-14)17-12(10-15(31)32)27-20-16(11-6-3-2-4-7-11)19(23(24,25)26)29-30(20)22(17)33/h2-9,16,19-20,27,29H,10H2,1H3,(H,31,32)
InChIKeyRXCUQIKSWPDAMU-UHFFFAOYSA-N
MW488.42 g/mol
LogP3.01
Rot. Bonds5

About 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid

2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid (PubChem CID 155884097) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
PubChem CID155884097
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC Name2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid
SMILESCOc1cccc2oc(C3=C(CC(=O)O)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12
InChIInChI=1S/C23H19F3N4O5/c1-34-13-8-5-9-14-18(13)28-21(35-14)17-12(10-15(31)32)27-20-16(11-6-3-2-4-7-11)19(23(24,25)26)29-30(20)22(17)33/h2-9,16,19-20,27,29H,10H2,1H3,(H,31,32)
InChIKeyRXCUQIKSWPDAMU-UHFFFAOYSA-N
XLogP3.01
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]-1,3-benzoxazol-4-yl] N,N-dimethylcarbamate
CID 155884042
5-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(4-methoxy-1,3-benzoxazol-2-yl)-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884157
6-(4-methoxy-1,3-benzoxazol-2-yl)-3-(2-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884040
6-(6-chloro-4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884059
6-(7-acetyl-4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884065
6-(4-methoxy-1,3-benzoxazol-2-yl)-2,5-dimethyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155883997
2-methoxy-6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884019
6-(7-amino-4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884104
6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-5-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 155884072
6-(4-methoxy-1,3-benzoxazol-2-yl)-5-methyl-2-(oxan-4-yloxy)-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884034
5-methyl-6-[5-(6-oxo-1H-pyridin-2-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884298
N-(4,5-dimethyl-1,3-oxazol-2-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883861

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid (CID 155884097) is 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid is COc1cccc2oc(C3=C(CC(=O)O)NC4C(c5ccccc5)C(C(F)(F)F)NN4C3=O)nc12.
What is the InChIKey of 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid?
The InChIKey is RXCUQIKSWPDAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c1-34-13-8-5-9-14-18(13)28-21(35-14)17-12(10-15(31)32)27-20-16(11-6-3-2-4-7-11)19(23(24,25)26)29-30(20)22(17)33/h2-9,16,19-20,27,29H,10H2,1H3,(H,31,32).
What are the key properties of 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid?
2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid has a molecular weight of 488.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 155884097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).