6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C25H23ClN6O3 — CID 67540834

IUPAC6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1ccccc1Nc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnc2c(C(=O)O)cnn12
InChIInChI=1S/C25H23ClN6O3/c1-16-6-2-4-8-20(16)29-23-17(14-27-22-18(25(34)35)15-28-32(22)23)24(33)31-12-10-30(11-13-31)21-9-5-3-7-19(21)26/h2-9,14-15,29H,10-13H2,1H3,(H,34,35)
InChIKeyLILDARSVYQDGLI-UHFFFAOYSA-N
MW490.95 g/mol
LogP4.10
Rot. Bonds5

About 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 67540834) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID67540834
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1ccccc1Nc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnc2c(C(=O)O)cnn12
InChIInChI=1S/C25H23ClN6O3/c1-16-6-2-4-8-20(16)29-23-17(14-27-22-18(25(34)35)15-28-32(22)23)24(33)31-12-10-30(11-13-31)21-9-5-3-7-19(21)26/h2-9,14-15,29H,10-13H2,1H3,(H,34,35)
InChIKeyLILDARSVYQDGLI-UHFFFAOYSA-N
XLogP4.10
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 67540834) is 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1ccccc1Nc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnc2c(C(=O)O)cnn12.
What is the InChIKey of 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LILDARSVYQDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-16-6-2-4-8-20(16)29-23-17(14-27-22-18(25(34)35)15-28-32(22)23)24(33)31-12-10-30(11-13-31)21-9-5-3-7-19(21)26/h2-9,14-15,29H,10-13H2,1H3,(H,34,35).
What are the key properties of 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 490.95 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chlorophenyl)piperazine-1-carbonyl]-7-(2-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 67540834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).