2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide

C27H22N6O3 — CID 108769496

IUPAC2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cc(-n2ncc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)nc2ccccc12
InChIInChI=1S/C27H22N6O3/c1-15-11-22(30-21-8-6-5-7-18(15)21)33-23(17(13-28)14-29-33)31-24(34)16-9-10-19-20(12-16)26(36)32(25(19)35)27(2,3)4/h5-12,14H,1-4H3,(H,31,34)
InChIKeyVHIRPDASRVYZTP-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.25
Rot. Bonds3

About 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide

2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108769496) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108769496
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC Name2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1cc(-n2ncc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)nc2ccccc12
InChIInChI=1S/C27H22N6O3/c1-15-11-22(30-21-8-6-5-7-18(15)21)33-23(17(13-28)14-29-33)31-24(34)16-9-10-19-20(12-16)26(36)32(25(19)35)27(2,3)4/h5-12,14H,1-4H3,(H,31,34)
InChIKeyVHIRPDASRVYZTP-UHFFFAOYSA-N
XLogP4.25
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108769497
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108747417
2-(4-bromophenyl)-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108747436
2-butan-2-yl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-1,3-dioxoisoindole-5-carboxamide
CID 108760938
3-(2-chlorophenoxy)-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]propanamide
CID 108802409
N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-naphthalen-2-yloxybutanamide
CID 108769540
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-1,3-benzoxazole-5-carboxamide
CID 108806804
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 108797995
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802597
N-(4-cyano-1-phenylpyrazol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylpropanamide
CID 46301764
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 108768995
2-cyano-N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108769426

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide (CID 108769496) is 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide is Cc1cc(-n2ncc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)nc2ccccc12.
What is the InChIKey of 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VHIRPDASRVYZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-15-11-22(30-21-8-6-5-7-18(15)21)33-23(17(13-28)14-29-33)31-24(34)16-9-10-19-20(12-16)26(36)32(25(19)35)27(2,3)4/h5-12,14H,1-4H3,(H,31,34).
What are the key properties of 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide?
2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108769496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).