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

C20H24N6O — CID 90454596

IUPAC5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(CC3CCCCC3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C20H24N6O/c1-13(2)17-18(24-19-15(8-21)9-23-26(19)20(17)27)16-10-22-25(12-16)11-14-6-4-3-5-7-14/h9-10,12-14,23H,3-7,11H2,1-2H3
InChIKeyOBAMEVHPDLGLNM-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.46
Rot. Bonds4

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

5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454596) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454596
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(CC3CCCCC3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C20H24N6O/c1-13(2)17-18(24-19-15(8-21)9-23-26(19)20(17)27)16-10-22-25(12-16)11-14-6-4-3-5-7-14/h9-10,12-14,23H,3-7,11H2,1-2H3
InChIKeyOBAMEVHPDLGLNM-UHFFFAOYSA-N
XLogP3.46
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454596) is 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(CC3CCCCC3)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is OBAMEVHPDLGLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-13(2)17-18(24-19-15(8-21)9-23-26(19)20(17)27)16-10-22-25(12-16)11-14-6-4-3-5-7-14/h9-10,12-14,23H,3-7,11H2,1-2H3.
What are the key properties of 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclohexylmethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).