7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C28H31N3O2 — CID 143439374

IUPAC7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC=C(C)/C=C\C=C(/CC)c1ccc(-c2cnc3c(C(=O)O)cnn3c2C2CCCCC2)cc1
InChIInChI=1S/C28H31N3O2/c1-4-20(12-8-9-19(2)3)21-13-15-22(16-14-21)24-17-29-27-25(28(32)33)18-30-31(27)26(24)23-10-6-5-7-11-23/h8-9,12-18,23H,2,4-7,10-11H2,1,3H3,(H,32,33)/b9-8-,20-12+
InChIKeyBJXGSLXPTFDVAQ-PSVZDAOJSA-N
MW441.58 g/mol
LogP7.07
Rot. Bonds7

About 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 143439374) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID143439374
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC=C(C)/C=C\C=C(/CC)c1ccc(-c2cnc3c(C(=O)O)cnn3c2C2CCCCC2)cc1
InChIInChI=1S/C28H31N3O2/c1-4-20(12-8-9-19(2)3)21-13-15-22(16-14-21)24-17-29-27-25(28(32)33)18-30-31(27)26(24)23-10-6-5-7-11-23/h8-9,12-18,23H,2,4-7,10-11H2,1,3H3,(H,32,33)/b9-8-,20-12+
InChIKeyBJXGSLXPTFDVAQ-PSVZDAOJSA-N
XLogP7.07
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 57.07
H-Bond Donors ≤ 51
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-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 143439374) is 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C=C(C)/C=C\C=C(/CC)c1ccc(-c2cnc3c(C(=O)O)cnn3c2C2CCCCC2)cc1.
What is the InChIKey of 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is BJXGSLXPTFDVAQ-PSVZDAOJSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-4-20(12-8-9-19(2)3)21-13-15-22(16-14-21)24-17-29-27-25(28(32)33)18-30-31(27)26(24)23-10-6-5-7-11-23/h8-9,12-18,23H,2,4-7,10-11H2,1,3H3,(H,32,33)/b9-8-,20-12+.
What are the key properties of 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 441.58 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-[4-[(3E,5Z)-7-methylocta-3,5,7-trien-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 143439374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).