4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

C13H14BrFN4O — CID 104775377

IUPAC4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc(F)c(Br)c2)c1N
InChIInChI=1S/C13H14BrFN4O/c1-6(2)11-10(16)12(19-18-11)13(20)17-7-3-4-9(15)8(14)5-7/h3-6H,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyBFSJJTKUBQKQBB-UHFFFAOYSA-N
MW341.18 g/mol
LogP3.27
Rot. Bonds3

About 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 104775377) has the molecular formula C13H14BrFN4O and a molecular weight of 341.18 g/mol. Its IUPAC name is 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID104775377
Molecular FormulaC13H14BrFN4O
Molecular Weight341.18 g/mol
Exact Mass340.03
IUPAC Name4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc(F)c(Br)c2)c1N
InChIInChI=1S/C13H14BrFN4O/c1-6(2)11-10(16)12(19-18-11)13(20)17-7-3-4-9(15)8(14)5-7/h3-6H,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyBFSJJTKUBQKQBB-UHFFFAOYSA-N
XLogP3.27
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 104775377) is 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2ccc(F)c(Br)c2)c1N.
What is the InChIKey of 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is BFSJJTKUBQKQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O/c1-6(2)11-10(16)12(19-18-11)13(20)17-7-3-4-9(15)8(14)5-7/h3-6H,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 341.18 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-bromo-4-fluorophenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 104775377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).