3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide

C18H18BrClFN5O — CID 19561511

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2nn(Cc3cccc(F)c3)cc2Cl)c(C)c1Br
InChIInChI=1S/C18H18BrClFN5O/c1-11-17(19)12(2)26(23-11)7-6-16(27)22-18-15(20)10-25(24-18)9-13-4-3-5-14(21)8-13/h3-5,8,10H,6-7,9H2,1-2H3,(H,22,24,27)
InChIKeyXJIGDTUIRPCGBU-UHFFFAOYSA-N
MW454.73 g/mol
LogP4.33
Rot. Bonds6

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 19561511) has the molecular formula C18H18BrClFN5O and a molecular weight of 454.73 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID19561511
Molecular FormulaC18H18BrClFN5O
Molecular Weight454.73 g/mol
Exact Mass453.04
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
SMILESCc1nn(CCC(=O)Nc2nn(Cc3cccc(F)c3)cc2Cl)c(C)c1Br
InChIInChI=1S/C18H18BrClFN5O/c1-11-17(19)12(2)26(23-11)7-6-16(27)22-18-15(20)10-25(24-18)9-13-4-3-5-14(21)8-13/h3-5,8,10H,6-7,9H2,1-2H3,(H,22,24,27)
InChIKeyXJIGDTUIRPCGBU-UHFFFAOYSA-N
XLogP4.33
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233
2-(4-bromo-5-methylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19517859
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 19559984
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19525593
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19400714
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19551896
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524977
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2,6-dichlorophenyl)propanamide
CID 19559871
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19454868
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411503

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide (CID 19561511) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide is Cc1nn(CCC(=O)Nc2nn(Cc3cccc(F)c3)cc2Cl)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is XJIGDTUIRPCGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClFN5O/c1-11-17(19)12(2)26(23-11)7-6-16(27)22-18-15(20)10-25(24-18)9-13-4-3-5-14(21)8-13/h3-5,8,10H,6-7,9H2,1-2H3,(H,22,24,27).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 454.73 g/mol, XLogP of 4.33, 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-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 19561511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).