1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol

C18H25N3O — CID 142866773

IUPAC1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol
SMILESC=C(O)c1cnn2c1NC(C1C=CC=CC1)CC2(CC)CC
InChIInChI=1S/C18H25N3O/c1-4-18(5-2)11-16(14-9-7-6-8-10-14)20-17-15(13(3)22)12-19-21(17)18/h6-9,12,14,16,20,22H,3-5,10-11H2,1-2H3
InChIKeyVXIVXVCNUVMQHA-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.24
Rot. Bonds4

About 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol

1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol (PubChem CID 142866773) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol.

Molecular Properties

Compound Name1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol
PubChem CID142866773
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol
SMILESC=C(O)c1cnn2c1NC(C1C=CC=CC1)CC2(CC)CC
InChIInChI=1S/C18H25N3O/c1-4-18(5-2)11-16(14-9-7-6-8-10-14)20-17-15(13(3)22)12-19-21(17)18/h6-9,12,14,16,20,22H,3-5,10-11H2,1-2H3
InChIKeyVXIVXVCNUVMQHA-UHFFFAOYSA-N
XLogP4.24
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

Ethane;1-[5-(5-methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
CID 142866588
1-[5-(2H-azepin-6-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
CID 142866598
1-[5-(5-Methoxycyclohepta-1,3,5-trien-1-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethenol
CID 142866589
[7-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol
CID 137203655
5-cyclohepta-1,3,6-trien-1-yl-7-ethyl-7-propyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203657
7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 137203660
Ethane;1-(7-methyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)ethenol
CID 142866513
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866595
1-(7-Methyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)ethenol
CID 142866514
5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-3-prop-1-en-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866596
7,7-dimethyl-5-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 142866644

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol?
The IUPAC name of 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol (CID 142866773) is 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol.
What is the SMILES notation for 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol?
The canonical SMILES for 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol is C=C(O)c1cnn2c1NC(C1C=CC=CC1)CC2(CC)CC.
What is the InChIKey of 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol?
The InChIKey is VXIVXVCNUVMQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-4-18(5-2)11-16(14-9-7-6-8-10-14)20-17-15(13(3)22)12-19-21(17)18/h6-9,12,14,16,20,22H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol?
1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol has a molecular weight of 299.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexa-2,4-dien-1-yl-7,7-diethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)ethenol is sourced from PubChem (CID 142866773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).