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

C26H24ClN5O3 — CID 67540873

IUPAC7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1c(Cl)cccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(C(=O)O)cnn12
InChIInChI=1S/C26H24ClN5O3/c1-16-21(27)8-5-9-22(16)30-24-19(14-28-23-20(26(34)35)15-29-32(23)24)25(33)31-12-10-18(11-13-31)17-6-3-2-4-7-17/h2-9,14-15,18,30H,10-13H2,1H3,(H,34,35)
InChIKeyNRIFITSWDJINRX-UHFFFAOYSA-N
MW489.96 g/mol
LogP5.15
Rot. Bonds5

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

7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 67540873) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID67540873
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1c(Cl)cccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(C(=O)O)cnn12
InChIInChI=1S/C26H24ClN5O3/c1-16-21(27)8-5-9-22(16)30-24-19(14-28-23-20(26(34)35)15-29-32(23)24)25(33)31-12-10-18(11-13-31)17-6-3-2-4-7-17/h2-9,14-15,18,30H,10-13H2,1H3,(H,34,35)
InChIKeyNRIFITSWDJINRX-UHFFFAOYSA-N
XLogP5.15
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 67540873) is 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1c(Cl)cccc1Nc1c(C(=O)N2CCC(c3ccccc3)CC2)cnc2c(C(=O)O)cnn12.
What is the InChIKey of 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is NRIFITSWDJINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-16-21(27)8-5-9-22(16)30-24-19(14-28-23-20(26(34)35)15-29-32(23)24)25(33)31-12-10-18(11-13-31)17-6-3-2-4-7-17/h2-9,14-15,18,30H,10-13H2,1H3,(H,34,35).
What are the key properties of 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 489.96 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 67540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).