3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C22H19ClN4O4 — CID 135656765

IUPAC3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21
InChIInChI=1S/C22H19ClN4O4/c1-2-31-19-6-4-3-5-15(19)18-11-17(22(29)30)26-20-16(12-24-27(18)20)21(28)25-14-9-7-13(23)8-10-14/h3-12,18,26H,2H2,1H3,(H,25,28)(H,29,30)
InChIKeyLDINSEHRYUWZRD-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.17
Rot. Bonds6

About 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 135656765) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID135656765
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21
InChIInChI=1S/C22H19ClN4O4/c1-2-31-19-6-4-3-5-15(19)18-11-17(22(29)30)26-20-16(12-24-27(18)20)21(28)25-14-9-7-13(23)8-10-14/h3-12,18,26H,2H2,1H3,(H,25,28)(H,29,30)
InChIKeyLDINSEHRYUWZRD-UHFFFAOYSA-N
XLogP4.17
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 135656765) is 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn21.
What is the InChIKey of 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is LDINSEHRYUWZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-2-31-19-6-4-3-5-15(19)18-11-17(22(29)30)26-20-16(12-24-27(18)20)21(28)25-14-9-7-13(23)8-10-14/h3-12,18,26H,2H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 438.87 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 135656765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).