6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane

C31H41N3O2 — CID 142838253

IUPAC6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane
SMILESC=C(CCC/C(=C\C)c1cnc2c(C(=O)O)cnn2c1C1CCCCCC1)C1=CCC=CC=C1.CC
InChIInChI=1S/C29H35N3O2.C2H6/c1-3-22(18-12-13-21(2)23-14-8-4-5-9-15-23)25-19-30-28-26(29(33)34)20-31-32(28)27(25)24-16-10-6-7-11-17-24;1-2/h3-5,8,14-15,19-20,24H,2,6-7,9-13,16-18H2,1H3,(H,33,34);1-2H3/b22-3+;
InChIKeyDIACCMMRMDHQBR-RSLMMJPJSA-N
MW487.69 g/mol
LogP8.46
Rot. Bonds8

About 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane

6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane (PubChem CID 142838253) has the molecular formula C31H41N3O2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane
PubChem CID142838253
Molecular FormulaC31H41N3O2
Molecular Weight487.69 g/mol
Exact Mass487.32
IUPAC Name6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane
SMILESC=C(CCC/C(=C\C)c1cnc2c(C(=O)O)cnn2c1C1CCCCCC1)C1=CCC=CC=C1.CC
InChIInChI=1S/C29H35N3O2.C2H6/c1-3-22(18-12-13-21(2)23-14-8-4-5-9-15-23)25-19-30-28-26(29(33)34)20-31-32(28)27(25)24-16-10-6-7-11-17-24;1-2/h3-5,8,14-15,19-20,24H,2,6-7,9-13,16-18H2,1H3,(H,33,34);1-2H3/b22-3+;
InChIKeyDIACCMMRMDHQBR-RSLMMJPJSA-N
XLogP8.46
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane?
The IUPAC name of 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane (CID 142838253) is 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane.
What is the SMILES notation for 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane?
The canonical SMILES for 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane is C=C(CCC/C(=C\C)c1cnc2c(C(=O)O)cnn2c1C1CCCCCC1)C1=CCC=CC=C1.CC.
What is the InChIKey of 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane?
The InChIKey is DIACCMMRMDHQBR-RSLMMJPJSA-N. The full InChI is InChI=1S/C29H35N3O2.C2H6/c1-3-22(18-12-13-21(2)23-14-8-4-5-9-15-23)25-19-30-28-26(29(33)34)20-31-32(28)27(25)24-16-10-6-7-11-17-24;1-2/h3-5,8,14-15,19-20,24H,2,6-7,9-13,16-18H2,1H3,(H,33,34);1-2H3/b22-3+;.
What are the key properties of 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane?
6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane has a molecular weight of 487.69 g/mol, XLogP of 8.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-7-cyclohepta-1,4,6-trien-1-ylocta-2,7-dien-3-yl]-7-cycloheptylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethane is sourced from PubChem (CID 142838253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).