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

C23H26N6O2 — CID 123573779

IUPAC7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC=CC(=O)C(C)C1CCC(n2cc(-c3nc4c(C#N)c[nH]n4c(=O)c3C(C)C)cn2)C1
InChIInChI=1S/C23H26N6O2/c1-5-19(30)14(4)15-6-7-18(8-15)28-12-17(11-25-28)21-20(13(2)3)23(31)29-22(27-21)16(9-24)10-26-29/h5,10-15,18,26H,1,6-8H2,2-4H3
InChIKeyKBLLGGZBRKZKMI-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.61
Rot. Bonds6

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

7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 123573779) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID123573779
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC=CC(=O)C(C)C1CCC(n2cc(-c3nc4c(C#N)c[nH]n4c(=O)c3C(C)C)cn2)C1
InChIInChI=1S/C23H26N6O2/c1-5-19(30)14(4)15-6-7-18(8-15)28-12-17(11-25-28)21-20(13(2)3)23(31)29-22(27-21)16(9-24)10-26-29/h5,10-15,18,26H,1,6-8H2,2-4H3
InChIKeyKBLLGGZBRKZKMI-UHFFFAOYSA-N
XLogP3.61
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.61
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-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 123573779) is 7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]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-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is C=CC(=O)C(C)C1CCC(n2cc(-c3nc4c(C#N)c[nH]n4c(=O)c3C(C)C)cn2)C1.
What is the InChIKey of 7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is KBLLGGZBRKZKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-5-19(30)14(4)15-6-7-18(8-15)28-12-17(11-25-28)21-20(13(2)3)23(31)29-22(27-21)16(9-24)10-26-29/h5,10-15,18,26H,1,6-8H2,2-4H3.
What are the key properties of 7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 418.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5-[1-[3-(3-oxopent-4-en-2-yl)cyclopentyl]pyrazol-4-yl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 123573779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).