2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C22H23N5O3 — CID 167319821

IUPAC2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCc1cc(-c2ccn3nc(N)c(C(=O)O)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H23N5O3/c1-3-12-8-14(9-15-10-26(21(28)17(12)15)11(2)13-4-5-13)16-6-7-27-20(24-16)18(22(29)30)19(23)25-27/h6-9,11,13H,3-5,10H2,1-2H3,(H2,23,25)(H,29,30)/t11-/m0/s1
InChIKeyGCBQRBAQQZJPTP-NSHDSACASA-N
MW405.46 g/mol
LogP2.99
Rot. Bonds5

About 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 167319821) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID167319821
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCc1cc(-c2ccn3nc(N)c(C(=O)O)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C22H23N5O3/c1-3-12-8-14(9-15-10-26(21(28)17(12)15)11(2)13-4-5-13)16-6-7-27-20(24-16)18(22(29)30)19(23)25-27/h6-9,11,13H,3-5,10H2,1-2H3,(H2,23,25)(H,29,30)/t11-/m0/s1
InChIKeyGCBQRBAQQZJPTP-NSHDSACASA-N
XLogP2.99
TPSA113.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 167319821) is 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCc1cc(-c2ccn3nc(N)c(C(=O)O)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is GCBQRBAQQZJPTP-NSHDSACASA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-12-8-14(9-15-10-26(21(28)17(12)15)11(2)13-4-5-13)16-6-7-27-20(24-16)18(22(29)30)19(23)25-27/h6-9,11,13H,3-5,10H2,1-2H3,(H2,23,25)(H,29,30)/t11-/m0/s1.
What are the key properties of 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 405.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-ethyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 167319821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).