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

C17H16BrClFN5O — CID 19566225

IUPAC3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C17H16BrClFN5O/c1-11(8-25-10-13(18)7-21-25)17(26)22-16-4-5-24(23-16)9-12-2-3-14(20)6-15(12)19/h2-7,10-11H,8-9H2,1H3,(H,22,23,26)
InChIKeyWWWMHMKKLYQAMG-UHFFFAOYSA-N
MW440.70 g/mol
LogP3.96
Rot. Bonds6

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

3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide (PubChem CID 19566225) has the molecular formula C17H16BrClFN5O and a molecular weight of 440.70 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
PubChem CID19566225
Molecular FormulaC17H16BrClFN5O
Molecular Weight440.70 g/mol
Exact Mass439.02
IUPAC Name3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
SMILESCC(Cn1cc(Br)cn1)C(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C17H16BrClFN5O/c1-11(8-25-10-13(18)7-21-25)17(26)22-16-4-5-24(23-16)9-12-2-3-14(20)6-15(12)19/h2-7,10-11H,8-9H2,1H3,(H,22,23,26)
InChIKeyWWWMHMKKLYQAMG-UHFFFAOYSA-N
XLogP3.96
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.70
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-ethylbutanamide
CID 19402868
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526561
3-(4-bromopyrazol-1-yl)-2-methyl-N-(1-methylpyrazol-3-yl)propanamide
CID 19566261
3-(4-bromopyrazol-1-yl)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide
CID 19566282
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19267425
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 4773476
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-5-carboxamide
CID 19476749
3-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403014
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 19570464
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19403044
2-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19537655
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19285191

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide (CID 19566225) is 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide is CC(Cn1cc(Br)cn1)C(=O)Nc1ccn(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide?
The InChIKey is WWWMHMKKLYQAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClFN5O/c1-11(8-25-10-13(18)7-21-25)17(26)22-16-4-5-24(23-16)9-12-2-3-14(20)6-15(12)19/h2-7,10-11H,8-9H2,1H3,(H,22,23,26).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide?
3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide has a molecular weight of 440.70 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 19566225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).