N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C22H24BrN3O — CID 52500131

IUPACN-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrN3O/c1-15-20(16(2)26(3)25-15)13-14-21(27)24-22(17-7-5-4-6-8-17)18-9-11-19(23)12-10-18/h4-12,22H,13-14H2,1-3H3,(H,24,27)/t22-/m0/s1
InChIKeyUWLYWGCWBDVQHP-QFIPXVFZSA-N
MW426.36 g/mol
LogP4.64
Rot. Bonds6

About N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 52500131) has the molecular formula C22H24BrN3O and a molecular weight of 426.36 g/mol. Its IUPAC name is N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID52500131
Molecular FormulaC22H24BrN3O
Molecular Weight426.36 g/mol
Exact Mass425.11
IUPAC NameN-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H24BrN3O/c1-15-20(16(2)26(3)25-15)13-14-21(27)24-22(17-7-5-4-6-8-17)18-9-11-19(23)12-10-18/h4-12,22H,13-14H2,1-3H3,(H,24,27)/t22-/m0/s1
InChIKeyUWLYWGCWBDVQHP-QFIPXVFZSA-N
XLogP4.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 134035164
N-[bis(4-methoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 35091912
N-[(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 70737078
N-[(4-methylphenyl)-phenylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51295081
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 60579990
N-[(R)-(4-bromophenyl)-phenylmethyl]-3-phenylpropanamide
CID 985952
N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96575326
N-[(2S)-4-methyl-4-phenylpentan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94815263
N-(3-methylbutan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 47141857
N-(2-amino-1-naphthalen-2-ylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120567448
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96573738
N-[(2S)-butan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532619

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 52500131) is N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is UWLYWGCWBDVQHP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H24BrN3O/c1-15-20(16(2)26(3)25-15)13-14-21(27)24-22(17-7-5-4-6-8-17)18-9-11-19(23)12-10-18/h4-12,22H,13-14H2,1-3H3,(H,24,27)/t22-/m0/s1.
What are the key properties of N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 426.36 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 52500131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).