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

C19H20N6O2 — CID 149390517

IUPAC7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC=CC(=O)CCCn1cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cn1
InChIInChI=1S/C19H20N6O2/c1-4-15(26)6-5-7-24-11-14(10-21-24)17-16(12(2)3)19(27)25-18(23-17)13(8-20)9-22-25/h4,9-12,22H,1,5-7H2,2-3H3
InChIKeyXGRDDIOGYOLUGA-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.42
Rot. Bonds7

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

7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 149390517) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID149390517
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC=CC(=O)CCCn1cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cn1
InChIInChI=1S/C19H20N6O2/c1-4-15(26)6-5-7-24-11-14(10-21-24)17-16(12(2)3)19(27)25-18(23-17)13(8-20)9-22-25/h4,9-12,22H,1,5-7H2,2-3H3
InChIKeyXGRDDIOGYOLUGA-UHFFFAOYSA-N
XLogP2.42
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 149390517) is 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is C=CC(=O)CCCn1cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cn1.
What is the InChIKey of 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is XGRDDIOGYOLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-4-15(26)6-5-7-24-11-14(10-21-24)17-16(12(2)3)19(27)25-18(23-17)13(8-20)9-22-25/h4,9-12,22H,1,5-7H2,2-3H3.
What are the key properties of 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 364.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5-[1-(4-oxohex-5-enyl)pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 149390517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).