N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide

C19H22BrN5O — CID 19555838

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCc1ccn(CCC(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)n1
InChIInChI=1S/C19H22BrN5O/c1-13-7-9-24(22-13)10-8-18(26)21-17-6-4-5-16(11-17)12-25-15(3)19(20)14(2)23-25/h4-7,9,11H,8,10,12H2,1-3H3,(H,21,26)
InChIKeyICEXUTAZNDCVHS-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.84
Rot. Bonds6

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide (PubChem CID 19555838) has the molecular formula C19H22BrN5O and a molecular weight of 416.32 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide
PubChem CID19555838
Molecular FormulaC19H22BrN5O
Molecular Weight416.32 g/mol
Exact Mass415.10
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCc1ccn(CCC(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)n1
InChIInChI=1S/C19H22BrN5O/c1-13-7-9-24(22-13)10-8-18(26)21-17-6-4-5-16(11-17)12-25-15(3)19(20)14(2)23-25/h4-7,9,11H,8,10,12H2,1-3H3,(H,21,26)
InChIKeyICEXUTAZNDCVHS-UHFFFAOYSA-N
XLogP3.84
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19264288
3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]propanamide
CID 19565653
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263670
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-phenylpropanamide
CID 19559927
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565922
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522211
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-4-carboxamide
CID 19281060
2-[2-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485529
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263367
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280268

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide (CID 19555838) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide is Cc1ccn(CCC(=O)Nc2cccc(Cn3nc(C)c(Br)c3C)c2)n1.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is ICEXUTAZNDCVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O/c1-13-7-9-24(22-13)10-8-18(26)21-17-6-4-5-16(11-17)12-25-15(3)19(20)14(2)23-25/h4-7,9,11H,8,10,12H2,1-3H3,(H,21,26).
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 416.32 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19555838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).