3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide

C21H25BrClN5O — CID 19564218

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)c(C)c1Br
InChIInChI=1S/C21H25BrClN5O/c1-12(10-27-15(4)19(22)13(2)25-27)21(29)24-20-14(3)26-28(16(20)5)11-17-6-8-18(23)9-7-17/h6-9,12H,10-11H2,1-5H3,(H,24,29)
InChIKeySQFMLBOESHTBBO-UHFFFAOYSA-N
MW478.82 g/mol
LogP5.05
Rot. Bonds6

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide (PubChem CID 19564218) has the molecular formula C21H25BrClN5O and a molecular weight of 478.82 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
PubChem CID19564218
Molecular FormulaC21H25BrClN5O
Molecular Weight478.82 g/mol
Exact Mass477.09
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)c(C)c1Br
InChIInChI=1S/C21H25BrClN5O/c1-12(10-27-15(4)19(22)13(2)25-27)21(29)24-20-14(3)26-28(16(20)5)11-17-6-8-18(23)9-7-17/h6-9,12H,10-11H2,1-5H3,(H,24,29)
InChIKeySQFMLBOESHTBBO-UHFFFAOYSA-N
XLogP5.05
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.82
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19564400
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methylphenyl)-2-methylpropanamide
CID 19564210
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylpropanamide
CID 4865030
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19341366
(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,2-dimethylpropanamide
CID 39854755
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-methylpropanamide
CID 19564336
3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088711
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19568656
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-(diethylamino)phenyl]-2-methylpropanamide
CID 19564213
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19525621
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19570438
1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505087

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide (CID 19564218) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The InChIKey is SQFMLBOESHTBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN5O/c1-12(10-27-15(4)19(22)13(2)25-27)21(29)24-20-14(3)26-28(16(20)5)11-17-6-8-18(23)9-7-17/h6-9,12H,10-11H2,1-5H3,(H,24,29).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide has a molecular weight of 478.82 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 19564218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).