ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

C22H35N3O2 — CID 142866597

IUPACethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC(C1CCCCC1)CC2CC1CCCCC1
InChIInChI=1S/C22H35N3O2/c1-2-27-22(26)19-15-23-25-18(13-16-9-5-3-6-10-16)14-20(24-21(19)25)17-11-7-4-8-12-17/h15-18,20,24H,2-14H2,1H3
InChIKeyYPVVRJXBKDOHDB-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.34
Rot. Bonds5

About ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142866597) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142866597
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Nameethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1NC(C1CCCCC1)CC2CC1CCCCC1
InChIInChI=1S/C22H35N3O2/c1-2-27-22(26)19-15-23-25-18(13-16-9-5-3-6-10-16)14-20(24-21(19)25)17-11-7-4-8-12-17/h15-18,20,24H,2-14H2,1H3
InChIKeyYPVVRJXBKDOHDB-UHFFFAOYSA-N
XLogP5.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142866597) is ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c1NC(C1CCCCC1)CC2CC1CCCCC1.
What is the InChIKey of ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YPVVRJXBKDOHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-2-27-22(26)19-15-23-25-18(13-16-9-5-3-6-10-16)14-20(24-21(19)25)17-11-7-4-8-12-17/h15-18,20,24H,2-14H2,1H3.
What are the key properties of ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclohexyl-7-(cyclohexylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142866597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).