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

C18H18N4O3 — CID 90454687

IUPAC5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1OC
InChIInChI=1S/C18H18N4O3/c1-10(2)15-16(11-5-6-13(24-3)14(7-11)25-4)21-17-12(8-19)9-20-22(17)18(15)23/h5-7,9-10,20H,1-4H3
InChIKeyFTLYSIIFAOZRNS-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.70
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454687) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454687
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1OC
InChIInChI=1S/C18H18N4O3/c1-10(2)15-16(11-5-6-13(24-3)14(7-11)25-4)21-17-12(8-19)9-20-22(17)18(15)23/h5-7,9-10,20H,1-4H3
InChIKeyFTLYSIIFAOZRNS-UHFFFAOYSA-N
XLogP2.70
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454687) is 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is FTLYSIIFAOZRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10(2)15-16(11-5-6-13(24-3)14(7-11)25-4)21-17-12(8-19)9-20-22(17)18(15)23/h5-7,9-10,20H,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).