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

C23H22BrFN4O3 — CID 122657541

IUPACN-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1F)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIInChI=1S/C23H22BrFN4O3/c1-14(30)26-9-10-29(12-15-5-3-4-6-19(15)25)23(31)21-18-13-32-20-8-7-16(24)11-17(20)22(18)28(2)27-21/h3-8,11H,9-10,12-13H2,1-2H3,(H,26,30)
InChIKeyMDGRDHYUUGPVDM-UHFFFAOYSA-N
MW501.36 g/mol
LogP3.66
Rot. Bonds6

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

N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 122657541) has the molecular formula C23H22BrFN4O3 and a molecular weight of 501.36 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID122657541
Molecular FormulaC23H22BrFN4O3
Molecular Weight501.36 g/mol
Exact Mass500.09
IUPAC NameN-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCC(=O)NCCN(Cc1ccccc1F)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2
InChIInChI=1S/C23H22BrFN4O3/c1-14(30)26-9-10-29(12-15-5-3-4-6-19(15)25)23(31)21-18-13-32-20-8-7-16(24)11-17(20)22(18)28(2)27-21/h3-8,11H,9-10,12-13H2,1-2H3,(H,26,30)
InChIKeyMDGRDHYUUGPVDM-UHFFFAOYSA-N
XLogP3.66
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 122657541) is N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is CC(=O)NCCN(Cc1ccccc1F)C(=O)c1nn(C)c2c1COc1ccc(Br)cc1-2.
What is the InChIKey of N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is MDGRDHYUUGPVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrFN4O3/c1-14(30)26-9-10-29(12-15-5-3-4-6-19(15)25)23(31)21-18-13-32-20-8-7-16(24)11-17(20)22(18)28(2)27-21/h3-8,11H,9-10,12-13H2,1-2H3,(H,26,30).
What are the key properties of N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 501.36 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-8-bromo-N-[(2-fluorophenyl)methyl]-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 122657541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).