7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H13F3N4O2 — CID 90454642

IUPAC7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc(OC(F)(F)F)cc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H13F3N4O2/c1-9(2)13-14(10-3-5-12(6-4-10)26-17(18,19)20)23-15-11(7-21)8-22-24(15)16(13)25/h3-6,8-9,22H,1-2H3
InChIKeyBEBOELQWYFXKBM-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.58
Rot. Bonds3

About 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454642) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454642
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc(OC(F)(F)F)cc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H13F3N4O2/c1-9(2)13-14(10-3-5-12(6-4-10)26-17(18,19)20)23-15-11(7-21)8-22-24(15)16(13)25/h3-6,8-9,22H,1-2H3
InChIKeyBEBOELQWYFXKBM-UHFFFAOYSA-N
XLogP3.58
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Isopropyl-7-oxo-5-phenoxy-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426839
7-oxo-6-propan-2-yl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454628
2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-ol
CID 807711
6-butyl-3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457434
3-(4-methoxyphenyl)-5-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2810122
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 7339997
5-(4-Methoxyphenyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 51357086
5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307568
6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidine-5-carbonitrile
CID 134307602
2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile
CID 134347321
N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide
CID 134813914
6-ethyl-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 3238840

Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454642) is 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2ccc(OC(F)(F)F)cc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BEBOELQWYFXKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c1-9(2)13-14(10-3-5-12(6-4-10)26-17(18,19)20)23-15-11(7-21)8-22-24(15)16(13)25/h3-6,8-9,22H,1-2H3.
What are the key properties of 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 362.31 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).