7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C17H25N3O2 — CID 137203660

IUPAC7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC/C=C\C(=C/C)C1CC(CC)(CC)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C17H25N3O2/c1-5-9-12(6-2)14-10-17(7-3,8-4)20-15(19-14)13(11-18-20)16(21)22/h5-6,9,11,14,19H,7-8,10H2,1-4H3,(H,21,22)/b9-5-,12-6+
InChIKeyLDTVJHOOTCWHBX-JBSCERNYSA-N
MW303.41 g/mol
LogP3.80
Rot. Bonds5

About 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 137203660) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID137203660
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC/C=C\C(=C/C)C1CC(CC)(CC)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C17H25N3O2/c1-5-9-12(6-2)14-10-17(7-3,8-4)20-15(19-14)13(11-18-20)16(21)22/h5-6,9,11,14,19H,7-8,10H2,1-4H3,(H,21,22)/b9-5-,12-6+
InChIKeyLDTVJHOOTCWHBX-JBSCERNYSA-N
XLogP3.80
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 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) is 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C/C=C\C(=C/C)C1CC(CC)(CC)n2ncc(C(=O)O)c2N1.
What is the InChIKey of 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LDTVJHOOTCWHBX-JBSCERNYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-5-9-12(6-2)14-10-17(7-3,8-4)20-15(19-14)13(11-18-20)16(21)22/h5-6,9,11,14,19H,7-8,10H2,1-4H3,(H,21,22)/b9-5-,12-6+.
What are the key properties of 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diethyl-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 137203660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).