5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C22H27N5O2 — CID 167820537

IUPAC5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCOc1ccccc1C(CC(C)C)NCc1cc(=O)n2[nH]cc(C#N)c2n1
InChIInChI=1S/C22H27N5O2/c1-4-9-29-20-8-6-5-7-18(20)19(10-15(2)3)24-14-17-11-21(28)27-22(26-17)16(12-23)13-25-27/h5-8,11,13,15,19,24-25H,4,9-10,14H2,1-3H3
InChIKeyYTKSONYVNIKTJO-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.56
Rot. Bonds9

About 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 167820537) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID167820537
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCOc1ccccc1C(CC(C)C)NCc1cc(=O)n2[nH]cc(C#N)c2n1
InChIInChI=1S/C22H27N5O2/c1-4-9-29-20-8-6-5-7-18(20)19(10-15(2)3)24-14-17-11-21(28)27-22(26-17)16(12-23)13-25-27/h5-8,11,13,15,19,24-25H,4,9-10,14H2,1-3H3
InChIKeyYTKSONYVNIKTJO-UHFFFAOYSA-N
XLogP3.56
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 167820537) is 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCOc1ccccc1C(CC(C)C)NCc1cc(=O)n2[nH]cc(C#N)c2n1.
What is the InChIKey of 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is YTKSONYVNIKTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-9-29-20-8-6-5-7-18(20)19(10-15(2)3)24-14-17-11-21(28)27-22(26-17)16(12-23)13-25-27/h5-8,11,13,15,19,24-25H,4,9-10,14H2,1-3H3.
What are the key properties of 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-methyl-1-(2-propoxyphenyl)butyl]amino]methyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 167820537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).