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

C17H18F3N7O — CID 118908438

IUPAC7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(CCNCC(F)(F)F)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H18F3N7O/c1-10(2)13-14(25-15-11(5-21)6-24-27(15)16(13)28)12-7-23-26(8-12)4-3-22-9-17(18,19)20/h6-8,10,22,24H,3-4,9H2,1-2H3
InChIKeyNUOUSGCVPXTCQT-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.03
Rot. Bonds6

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

7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 118908438) has the molecular formula C17H18F3N7O and a molecular weight of 393.37 g/mol. Its IUPAC name is 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID118908438
Molecular FormulaC17H18F3N7O
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(CCNCC(F)(F)F)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H18F3N7O/c1-10(2)13-14(25-15-11(5-21)6-24-27(15)16(13)28)12-7-23-26(8-12)4-3-22-9-17(18,19)20/h6-8,10,22,24H,3-4,9H2,1-2H3
InChIKeyNUOUSGCVPXTCQT-UHFFFAOYSA-N
XLogP2.03
TPSA103.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 118908438) is 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(CCNCC(F)(F)F)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NUOUSGCVPXTCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O/c1-10(2)13-14(25-15-11(5-21)6-24-27(15)16(13)28)12-7-23-26(8-12)4-3-22-9-17(18,19)20/h6-8,10,22,24H,3-4,9H2,1-2H3.
What are the key properties of 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 393.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-propan-2-yl-5-[1-[2-(2,2,2-trifluoroethylamino)ethyl]pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 118908438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).