1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole — IUPAC name, SMILES, InChIKey & properties

Name: 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole

1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole (PubChem CID 157308221) has the molecular formula C59H63BIN13O4 and a molecular weight of 1155.96 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole.

Molecular Properties

Compound Name	1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole
PubChem CID	157308221
Molecular Formula	C59H63BIN13O4
Molecular Weight	1155.96 g/mol
Exact Mass	1155.43
IUPAC Name	1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole
SMILES	CCC(=O)N1CCn2c(C3CC3)nc(I)c2C1.[C-]#[N+]c1cc2c(-c3nc(C4CC4)n4c3CN(C(=O)CC)CC4)cccc2nc1-c1cnn(C)c1.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2cc1-c1cnn(C)c1
InChI	InChI=1S/C26H25N7O.C21H22BN3O2.C12H16IN3O/c1-4-23(34)32-10-11-33-22(15-32)25(30-26(33)16-8-9-16)18-6-5-7-20-19(18)12-21(27-2)24(29-20)17-13-28-31(3)14-17;1-20(2)21(3,4)27-22(26-20)18-9-7-8-14-10-17(15-12-24-25(6)13-15)19(23-5)11-16(14)18;1-2-10(17)15-5-6-16-9(7-15)11(13)14-12(16)8-3-4-8/h5-7,12-14,16H,4,8-11,15H2,1,3H3;7-13H,1-4,6H3;8H,2-7H2,1H3
InChIKey	BCSXSHYFOZUNHD-UHFFFAOYSA-N
XLogP	10.89
TPSA	151.97 Å²
H-Bond Donors
H-Bond Acceptors	13
Rotatable Bonds	8
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.96
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole?

The IUPAC name of 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole (CID 157308221) is 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole.

What is the SMILES notation for 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole?

The canonical SMILES for 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole is CCC(=O)N1CCn2c(C3CC3)nc(I)c2C1.[C-]#[N+]c1cc2c(-c3nc(C4CC4)n4c3CN(C(=O)CC)CC4)cccc2nc1-c1cnn(C)c1.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2cc1-c1cnn(C)c1.

What is the InChIKey of 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole?

The InChIKey is BCSXSHYFOZUNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O.C21H22BN3O2.C12H16IN3O/c1-4-23(34)32-10-11-33-22(15-32)25(30-26(33)16-8-9-16)18-6-5-7-20-19(18)12-21(27-2)24(29-20)17-13-28-31(3)14-17;1-20(2)21(3,4)27-22(26-20)18-9-7-8-14-10-17(15-12-24-25(6)13-15)19(23-5)11-16(14)18;1-2-10(17)15-5-6-16-9(7-15)11(13)14-12(16)8-3-4-8/h5-7,12-14,16H,4,8-11,15H2,1,3H3;7-13H,1-4,6H3;8H,2-7H2,1H3.

What are the key properties of 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole?

Where does this data come from?

All data for 1-(3-cyclopropyl-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)propan-1-one;1-[3-cyclopropyl-1-[3-isocyano-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1-methylpyrazole is sourced from PubChem (CID 157308221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).