8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C24H24BrFN4O3 — CID 122657499

IUPAC8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(C)NC(=O)CN(Cc1cccc(F)c1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIInChI=1S/C24H24BrFN4O3/c1-14(2)27-21(31)12-30(11-15-5-4-6-17(26)9-15)24(32)22-19-13-33-20-8-7-16(25)10-18(20)23(19)29(3)28-22/h4-10,14H,11-13H2,1-3H3,(H,27,31)
InChIKeyHNYPSOZWHLEYFP-UHFFFAOYSA-N
MW515.38 g/mol
LogP4.05
Rot. Bonds6

About 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide

8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 122657499) has the molecular formula C24H24BrFN4O3 and a molecular weight of 515.38 g/mol. Its IUPAC name is 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID122657499
Molecular FormulaC24H24BrFN4O3
Molecular Weight515.38 g/mol
Exact Mass514.10
IUPAC Name8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(C)NC(=O)CN(Cc1cccc(F)c1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIInChI=1S/C24H24BrFN4O3/c1-14(2)27-21(31)12-30(11-15-5-4-6-17(26)9-15)24(32)22-19-13-33-20-8-7-16(25)10-18(20)23(19)29(3)28-22/h4-10,14H,11-13H2,1-3H3,(H,27,31)
InChIKeyHNYPSOZWHLEYFP-UHFFFAOYSA-N
XLogP4.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 122657499) is 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CC(C)NC(=O)CN(Cc1cccc(F)c1)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2.
What is the InChIKey of 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is HNYPSOZWHLEYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrFN4O3/c1-14(2)27-21(31)12-30(11-15-5-4-6-17(26)9-15)24(32)22-19-13-33-20-8-7-16(25)10-18(20)23(19)29(3)28-22/h4-10,14H,11-13H2,1-3H3,(H,27,31).
What are the key properties of 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 515.38 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(3-fluorophenyl)methyl]-1-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122657499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).