4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide

C17H20BrFN4O — CID 47080058

IUPAC4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide
SMILESCN(C)C(CNC(=O)c1n[nH]c(C2CC2)c1Br)c1cccc(F)c1
InChIInChI=1S/C17H20BrFN4O/c1-23(2)13(11-4-3-5-12(19)8-11)9-20-17(24)16-14(18)15(21-22-16)10-6-7-10/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyNJULBHVKHNCTJO-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.22
Rot. Bonds6

About 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide

4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 47080058) has the molecular formula C17H20BrFN4O and a molecular weight of 395.28 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide
PubChem CID47080058
Molecular FormulaC17H20BrFN4O
Molecular Weight395.28 g/mol
Exact Mass394.08
IUPAC Name4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide
SMILESCN(C)C(CNC(=O)c1n[nH]c(C2CC2)c1Br)c1cccc(F)c1
InChIInChI=1S/C17H20BrFN4O/c1-23(2)13(11-4-3-5-12(19)8-11)9-20-17(24)16-14(18)15(21-22-16)10-6-7-10/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyNJULBHVKHNCTJO-UHFFFAOYSA-N
XLogP3.22
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide (CID 47080058) is 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide is CN(C)C(CNC(=O)c1n[nH]c(C2CC2)c1Br)c1cccc(F)c1.
What is the InChIKey of 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is NJULBHVKHNCTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O/c1-23(2)13(11-4-3-5-12(19)8-11)9-20-17(24)16-14(18)15(21-22-16)10-6-7-10/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide?
4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 395.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclopropyl-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 47080058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).