4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H22BrClN4O — CID 56564381

IUPAC4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC(c2ccccc2Cl)N(C)C)c1Br
InChIInChI=1S/C17H22BrClN4O/c1-10(2)15-14(18)16(22-21-15)17(24)20-9-13(23(3)4)11-7-5-6-8-12(11)19/h5-8,10,13H,9H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyRYEWKBOETRDLFZ-UHFFFAOYSA-N
MW413.75 g/mol
LogP3.98
Rot. Bonds6

About 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56564381) has the molecular formula C17H22BrClN4O and a molecular weight of 413.75 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56564381
Molecular FormulaC17H22BrClN4O
Molecular Weight413.75 g/mol
Exact Mass412.07
IUPAC Name4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCC(c2ccccc2Cl)N(C)C)c1Br
InChIInChI=1S/C17H22BrClN4O/c1-10(2)15-14(18)16(22-21-15)17(24)20-9-13(23(3)4)11-7-5-6-8-12(11)19/h5-8,10,13H,9H2,1-4H3,(H,20,24)(H,21,22)
InChIKeyRYEWKBOETRDLFZ-UHFFFAOYSA-N
XLogP3.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56564381) is 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCC(c2ccccc2Cl)N(C)C)c1Br.
What is the InChIKey of 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is RYEWKBOETRDLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClN4O/c1-10(2)15-14(18)16(22-21-15)17(24)20-9-13(23(3)4)11-7-5-6-8-12(11)19/h5-8,10,13H,9H2,1-4H3,(H,20,24)(H,21,22).
What are the key properties of 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 413.75 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56564381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).