2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H23N5O2 — CID 118031776

IUPAC2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2ccc3ccccc3c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N5O2/c1-18(31-28(35)25-19(2)32-33-16-8-15-30-27(25)33)24-17-21-14-13-20-9-6-7-12-23(20)26(21)29(36)34(24)22-10-4-3-5-11-22/h3-18H,1-2H3,(H,31,35)/t18-/m0/s1
InChIKeyGHLOSEQCQXSOBX-SFHVURJKSA-N
MW473.54 g/mol
LogP4.99
Rot. Bonds4

About 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118031776) has the molecular formula C29H23N5O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118031776
Molecular FormulaC29H23N5O2
Molecular Weight473.54 g/mol
Exact Mass473.19
IUPAC Name2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2ccc3ccccc3c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N5O2/c1-18(31-28(35)25-19(2)32-33-16-8-15-30-27(25)33)24-17-21-14-13-20-9-6-7-12-23(20)26(21)29(36)34(24)22-10-4-3-5-11-22/h3-18H,1-2H3,(H,31,35)/t18-/m0/s1
InChIKeyGHLOSEQCQXSOBX-SFHVURJKSA-N
XLogP4.99
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-[(E)-2-phenylethenyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032331
2-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031982
2-methyl-N-[(1R)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032496
2-methyl-N-[(1S)-1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118441716
2-methyl-N-[(1R)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032304
2-methyl-N-[1-[8-[2-(1-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032008
2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032048
N-[1-[8-[(E)-2-cyclopentylethenyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032093
N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032012
2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-4-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031742
2-amino-N-[1-[8-(methylamino)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123752585
2-amino-N-[(1S)-1-[8-[2-(2-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003499

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118031776) is 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2ccc3ccccc3c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GHLOSEQCQXSOBX-SFHVURJKSA-N. The full InChI is InChI=1S/C29H23N5O2/c1-18(31-28(35)25-19(2)32-33-16-8-15-30-27(25)33)24-17-21-14-13-20-9-6-7-12-23(20)26(21)29(36)34(24)22-10-4-3-5-11-22/h3-18H,1-2H3,(H,31,35)/t18-/m0/s1.
What are the key properties of 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1S)-1-(1-oxo-2-phenylbenzo[h]isoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118031776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).