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

C22H19FN4O4 — CID 136919577

IUPAC(7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCOc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O4/c1-2-31-16-9-7-15(8-10-16)25-21(28)17-12-24-27-19(13-3-5-14(23)6-4-13)11-18(22(29)30)26-20(17)27/h3-12,19,26H,2H2,1H3,(H,25,28)(H,29,30)/t19-/m1/s1
InChIKeyZWRRYNNSZJBPON-LJQANCHMSA-N
MW422.42 g/mol
LogP3.66
Rot. Bonds6

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

(7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136919577) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136919577
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name(7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCOc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O4/c1-2-31-16-9-7-15(8-10-16)25-21(28)17-12-24-27-19(13-3-5-14(23)6-4-13)11-18(22(29)30)26-20(17)27/h3-12,19,26H,2H2,1H3,(H,25,28)(H,29,30)/t19-/m1/s1
InChIKeyZWRRYNNSZJBPON-LJQANCHMSA-N
XLogP3.66
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-3-[(3-chloro-4-methoxyphenyl)carbamoyl]-7-(4-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721681
(7R)-3-[(3,4-dimethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136720353
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(4-methoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721964
(7R)-7-(4-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136721940
7-(4-fluorophenyl)-3-[(3-methylphenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135573060
(7S)-3-[(2-ethylphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136698571
3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135656765
(7R)-3-[(4-chlorophenyl)carbamoyl]-7-(2-ethoxyphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919555
(7S)-N-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136836328
5-(4-chlorophenyl)-N-(4-ethoxyphenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135548726
(7S)-7-(2-fluorophenyl)-3-[(4-fluorophenyl)carbamoyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919587
(7R)-3-[(3-fluorophenyl)carbamoyl]-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136919535

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136919577) is (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCOc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccc(F)cc2)cc1.
What is the InChIKey of (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is ZWRRYNNSZJBPON-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-2-31-16-9-7-15(8-10-16)25-21(28)17-12-24-27-19(13-3-5-14(23)6-4-13)11-18(22(29)30)26-20(17)27/h3-12,19,26H,2H2,1H3,(H,25,28)(H,29,30)/t19-/m1/s1.
What are the key properties of (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 422.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[(4-ethoxyphenyl)carbamoyl]-7-(4-fluorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136919577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).