2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide

C17H17BrFN5O — CID 19285228

IUPAC2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccn(Cc2ccc(F)cc2)n1)n1cc(Br)cn1
InChIInChI=1S/C17H17BrFN5O/c1-17(2,24-11-13(18)9-20-24)16(25)21-15-7-8-23(22-15)10-12-3-5-14(19)6-4-12/h3-9,11H,10H2,1-2H3,(H,21,22,25)
InChIKeyPZURBUIMLVTHRW-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.40
Rot. Bonds5

About 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide

2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide (PubChem CID 19285228) has the molecular formula C17H17BrFN5O and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
PubChem CID19285228
Molecular FormulaC17H17BrFN5O
Molecular Weight406.26 g/mol
Exact Mass405.06
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccn(Cc2ccc(F)cc2)n1)n1cc(Br)cn1
InChIInChI=1S/C17H17BrFN5O/c1-17(2,24-11-13(18)9-20-24)16(25)21-15-7-8-23(22-15)10-12-3-5-14(19)6-4-12/h3-9,11H,10H2,1-2H3,(H,21,22,25)
InChIKeyPZURBUIMLVTHRW-UHFFFAOYSA-N
XLogP3.40
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide (CID 19285228) is 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccn(Cc2ccc(F)cc2)n1)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide?
The InChIKey is PZURBUIMLVTHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O/c1-17(2,24-11-13(18)9-20-24)16(25)21-15-7-8-23(22-15)10-12-3-5-14(19)6-4-12/h3-9,11H,10H2,1-2H3,(H,21,22,25).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide?
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide has a molecular weight of 406.26 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 19285228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).