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

C21H26BrN5O3 — CID 19341361

IUPAC2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)C(C)(C)n3cc(Br)cn3)c2C)cc1OC
InChIInChI=1S/C21H26BrN5O3/c1-13-19(24-20(28)21(3,4)27-12-16(22)10-23-27)14(2)26(25-13)11-15-7-8-17(29-5)18(9-15)30-6/h7-10,12H,11H2,1-6H3,(H,24,28)
InChIKeyKYGIGJXOTGBYAX-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.90
Rot. Bonds7

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

2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide (PubChem CID 19341361) has the molecular formula C21H26BrN5O3 and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
PubChem CID19341361
Molecular FormulaC21H26BrN5O3
Molecular Weight476.38 g/mol
Exact Mass475.12
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
SMILESCOc1ccc(Cn2nc(C)c(NC(=O)C(C)(C)n3cc(Br)cn3)c2C)cc1OC
InChIInChI=1S/C21H26BrN5O3/c1-13-19(24-20(28)21(3,4)27-12-16(22)10-23-27)14(2)26(25-13)11-15-7-8-17(29-5)18(9-15)30-6/h7-10,12H,11H2,1-6H3,(H,24,28)
InChIKeyKYGIGJXOTGBYAX-UHFFFAOYSA-N
XLogP3.90
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19409821
2-(4-bromopyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19408238
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-ethylbutanamide
CID 19341132
5-chloro-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methoxybenzamide
CID 19341336
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,4-dimethoxybenzamide
CID 19341335
4-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500372
1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19449776
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
1-[2-[[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502336
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19411981
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19341366

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide (CID 19341361) is 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide is COc1ccc(Cn2nc(C)c(NC(=O)C(C)(C)n3cc(Br)cn3)c2C)cc1OC.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
The InChIKey is KYGIGJXOTGBYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O3/c1-13-19(24-20(28)21(3,4)27-12-16(22)10-23-27)14(2)26(25-13)11-15-7-8-17(29-5)18(9-15)30-6/h7-10,12H,11H2,1-6H3,(H,24,28).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide?
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide has a molecular weight of 476.38 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 19341361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).