N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide

C17H17Br2N5O — CID 19394618

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CCn3cc(Br)cn3)n2)cc1
InChIInChI=1S/C17H17Br2N5O/c1-12-2-4-13(5-3-12)9-24-11-15(19)17(22-24)21-16(25)6-7-23-10-14(18)8-20-23/h2-5,8,10-11H,6-7,9H2,1H3,(H,21,22,25)
InChIKeySHUGWLHYXAJFMG-UHFFFAOYSA-N
MW467.17 g/mol
LogP3.99
Rot. Bonds6

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide (PubChem CID 19394618) has the molecular formula C17H17Br2N5O and a molecular weight of 467.17 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide
PubChem CID19394618
Molecular FormulaC17H17Br2N5O
Molecular Weight467.17 g/mol
Exact Mass464.98
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)CCn3cc(Br)cn3)n2)cc1
InChIInChI=1S/C17H17Br2N5O/c1-12-2-4-13(5-3-12)9-24-11-15(19)17(22-24)21-16(25)6-7-23-10-14(18)8-20-23/h2-5,8,10-11H,6-7,9H2,1H3,(H,21,22,25)
InChIKeySHUGWLHYXAJFMG-UHFFFAOYSA-N
XLogP3.99
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.17
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492226
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19394634
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394657
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19347272
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19394631
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565700
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552103
2-(4-bromopyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19524682
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19284399
3-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411510
3-(4-bromopyrazol-1-yl)-N-(4-methyl-2-pyridinyl)propanamide
CID 1231856

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide (CID 19394618) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide is Cc1ccc(Cn2cc(Br)c(NC(=O)CCn3cc(Br)cn3)n2)cc1.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide?
The InChIKey is SHUGWLHYXAJFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2N5O/c1-12-2-4-13(5-3-12)9-24-11-15(19)17(22-24)21-16(25)6-7-23-10-14(18)8-20-23/h2-5,8,10-11H,6-7,9H2,1H3,(H,21,22,25).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide has a molecular weight of 467.17 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(4-bromopyrazol-1-yl)propanamide is sourced from PubChem (CID 19394618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).