3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C48H36Cl2F2N10O5 — CID 159972767

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.C[C@H](NC(=O)c1cnn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.O=C(O)c1cnn2cccnc12
InChIInChI=1S/C24H17ClFN5O2.C17H14ClFN2O.C7H5N3O2/c1-14(29-23(32)18-13-28-30-11-3-10-27-22(18)30)20-12-15-4-2-5-19(25)21(15)24(33)31(20)17-8-6-16(26)7-9-17;1-10(20)15-9-11-3-2-4-14(18)16(11)17(22)21(15)13-7-5-12(19)6-8-13;11-7(12)5-4-9-10-3-1-2-8-6(5)10/h2-14H,1H3,(H,29,32);2-10H,20H2,1H3;1-4H,(H,11,12)/t14-;10-;/m00./s1
InChIKeyOETNFERJSRPFNF-YOXOOFMUSA-N
MW941.78 g/mol
LogP8.55
Rot. Bonds7

About 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 159972767) has the molecular formula C48H36Cl2F2N10O5 and a molecular weight of 941.78 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID159972767
Molecular FormulaC48H36Cl2F2N10O5
Molecular Weight941.78 g/mol
Exact Mass940.22
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.C[C@H](NC(=O)c1cnn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.O=C(O)c1cnn2cccnc12
InChIInChI=1S/C24H17ClFN5O2.C17H14ClFN2O.C7H5N3O2/c1-14(29-23(32)18-13-28-30-11-3-10-27-22(18)30)20-12-15-4-2-5-19(25)21(15)24(33)31(20)17-8-6-16(26)7-9-17;1-10(20)15-9-11-3-2-4-14(18)16(11)17(22)21(15)13-7-5-12(19)6-8-13;11-7(12)5-4-9-10-3-1-2-8-6(5)10/h2-14H,1H3,(H,29,32);2-10H,20H2,1H3;1-4H,(H,11,12)/t14-;10-;/m00./s1
InChIKeyOETNFERJSRPFNF-YOXOOFMUSA-N
XLogP8.55
TPSA196.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.78
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 159972767) is 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.C[C@H](NC(=O)c1cnn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(F)cc1.O=C(O)c1cnn2cccnc12.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is OETNFERJSRPFNF-YOXOOFMUSA-N. The full InChI is InChI=1S/C24H17ClFN5O2.C17H14ClFN2O.C7H5N3O2/c1-14(29-23(32)18-13-28-30-11-3-10-27-22(18)30)20-12-15-4-2-5-19(25)21(15)24(33)31(20)17-8-6-16(26)7-9-17;1-10(20)15-9-11-3-2-4-14(18)16(11)17(22)21(15)13-7-5-12(19)6-8-13;11-7(12)5-4-9-10-3-1-2-8-6(5)10/h2-14H,1H3,(H,29,32);2-10H,20H2,1H3;1-4H,(H,11,12)/t14-;10-;/m00./s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 941.78 g/mol, XLogP of 8.55, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 159972767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).