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

C22H16F3N5O3 — CID 155884072

IUPAC6-(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
SMILESCOc1cccc2oc(C3=C(C(F)(F)F)NC4C(c5ccccc5)C(C#N)NN4C3=O)nc12
InChIInChI=1S/C22H16F3N5O3/c1-32-13-8-5-9-14-17(13)27-20(33-14)16-18(22(23,24)25)28-19-15(11-6-3-2-4-7-11)12(10-26)29-30(19)21(16)31/h2-9,12,15,19,28-29H,1H3
InChIKeyBNLIMOUZRUKWMY-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.06
Rot. Bonds3

About 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

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 (PubChem CID 155884072) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID155884072
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name6-(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
SMILESCOc1cccc2oc(C3=C(C(F)(F)F)NC4C(c5ccccc5)C(C#N)NN4C3=O)nc12
InChIInChI=1S/C22H16F3N5O3/c1-32-13-8-5-9-14-17(13)27-20(33-14)16-18(22(23,24)25)28-19-15(11-6-3-2-4-7-11)12(10-26)29-30(19)21(16)31/h2-9,12,15,19,28-29H,1H3
InChIKeyBNLIMOUZRUKWMY-UHFFFAOYSA-N
XLogP3.06
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
6-(6-amino-4-methoxy-[1,3]oxazolo[4,5-c]pyridin-2-yl)-5-methyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 155884168
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
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
5-methyl-6-([1,3]oxazolo[4,5-c]pyridin-2-yl)-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
CID 155884214
6-[4-(2-aminoethoxy)-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 155884016
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
[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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2oc(C3=C(C(F)(F)F)NC4C(c5ccccc5)C(C#N)NN4C3=O)nc12.
What is the InChIKey of 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?
The InChIKey is BNLIMOUZRUKWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-32-13-8-5-9-14-17(13)27-20(33-14)16-18(22(23,24)25)28-19-15(11-6-3-2-4-7-11)12(10-26)29-30(19)21(16)31/h2-9,12,15,19,28-29H,1H3.
What are the key properties of 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?
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 has a molecular weight of 455.40 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155884072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).