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

C17H17BrFN5O — CID 19285230

IUPAC2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1ccn(Cc2ccc(F)cc2)n1)n1cc(Br)cn1
InChIInChI=1S/C17H17BrFN5O/c1-2-15(24-11-13(18)9-20-24)17(25)21-16-7-8-23(22-16)10-12-3-5-14(19)6-4-12/h3-9,11,15H,2,10H2,1H3,(H,21,22,25)
InChIKeyOZCGSNMMJZHEGK-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.62
Rot. Bonds6

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

2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide (PubChem CID 19285230) 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]butanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide
PubChem CID19285230
Molecular FormulaC17H17BrFN5O
Molecular Weight406.26 g/mol
Exact Mass405.06
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1ccn(Cc2ccc(F)cc2)n1)n1cc(Br)cn1
InChIInChI=1S/C17H17BrFN5O/c1-2-15(24-11-13(18)9-20-24)17(25)21-16-7-8-23(22-16)10-12-3-5-14(19)6-4-12/h3-9,11,15H,2,10H2,1H3,(H,21,22,25)
InChIKeyOZCGSNMMJZHEGK-UHFFFAOYSA-N
XLogP3.62
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.62
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]butanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide (CID 19285230) is 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide is CCC(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]butanamide?
The InChIKey is OZCGSNMMJZHEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5O/c1-2-15(24-11-13(18)9-20-24)17(25)21-16-7-8-23(22-16)10-12-3-5-14(19)6-4-12/h3-9,11,15H,2,10H2,1H3,(H,21,22,25).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide?
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide has a molecular weight of 406.26 g/mol, XLogP of 3.62, 6 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]butanamide is sourced from PubChem (CID 19285230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).