7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane

C22H29N3O2 — CID 143439593

IUPAC7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane
SMILESC=C(C)/C=C\C(=C)c1cnc2c(C(=O)O)cnn2c1C1CCCCC1.CC
InChIInChI=1S/C20H23N3O2.C2H6/c1-13(2)9-10-14(3)16-11-21-19-17(20(24)25)12-22-23(19)18(16)15-7-5-4-6-8-15;1-2/h9-12,15H,1,3-8H2,2H3,(H,24,25);1-2H3/b10-9-;
InChIKeyKBGLMDILZQWPSJ-KVVVOXFISA-N
MW367.49 g/mol
LogP5.65
Rot. Bonds5

About 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane

7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane (PubChem CID 143439593) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane
PubChem CID143439593
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane
SMILESC=C(C)/C=C\C(=C)c1cnc2c(C(=O)O)cnn2c1C1CCCCC1.CC
InChIInChI=1S/C20H23N3O2.C2H6/c1-13(2)9-10-14(3)16-11-21-19-17(20(24)25)12-22-23(19)18(16)15-7-5-4-6-8-15;1-2/h9-12,15H,1,3-8H2,2H3,(H,24,25);1-2H3/b10-9-;
InChIKeyKBGLMDILZQWPSJ-KVVVOXFISA-N
XLogP5.65
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.65
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-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane?
The IUPAC name of 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane (CID 143439593) is 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane.
What is the SMILES notation for 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane?
The canonical SMILES for 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane is C=C(C)/C=C\C(=C)c1cnc2c(C(=O)O)cnn2c1C1CCCCC1.CC.
What is the InChIKey of 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane?
The InChIKey is KBGLMDILZQWPSJ-KVVVOXFISA-N. The full InChI is InChI=1S/C20H23N3O2.C2H6/c1-13(2)9-10-14(3)16-11-21-19-17(20(24)25)12-22-23(19)18(16)15-7-5-4-6-8-15;1-2/h9-12,15H,1,3-8H2,2H3,(H,24,25);1-2H3/b10-9-;.
What are the key properties of 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane?
7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane has a molecular weight of 367.49 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane is sourced from PubChem (CID 143439593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).