N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide

C19H21BrClN5O — CID 19549560

IUPACN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cn2cc(Br)cn2)c1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C19H21BrClN5O/c1-4-17(26-13(3)18(21)12(2)24-26)19(27)23-16-7-5-6-14(8-16)10-25-11-15(20)9-22-25/h5-9,11,17H,4,10H2,1-3H3,(H,23,27)
InChIKeyHLSMNGYCGNOOQU-UHFFFAOYSA-N
MW450.77 g/mol
LogP4.75
Rot. Bonds6

About N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide (PubChem CID 19549560) has the molecular formula C19H21BrClN5O and a molecular weight of 450.77 g/mol. Its IUPAC name is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
PubChem CID19549560
Molecular FormulaC19H21BrClN5O
Molecular Weight450.77 g/mol
Exact Mass449.06
IUPAC NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cn2cc(Br)cn2)c1)n1nc(C)c(Cl)c1C
InChIInChI=1S/C19H21BrClN5O/c1-4-17(26-13(3)18(21)12(2)24-26)19(27)23-16-7-5-6-14(8-16)10-25-11-15(20)9-22-25/h5-9,11,17H,4,10H2,1-3H3,(H,23,27)
InChIKeyHLSMNGYCGNOOQU-UHFFFAOYSA-N
XLogP4.75
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.77
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]butanamide
CID 19549578
N-(1-benzyl-4-chloropyrazol-3-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549570
2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489694
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-methylpropanamide
CID 19564336
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19549537
N-(4-acetamidophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide
CID 19549421
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19537959
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2,6-dichlorophenyl)butanamide
CID 19549429
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19551446
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19551410
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506868

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide?
The IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide (CID 19549560) is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide.
What is the SMILES notation for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide?
The canonical SMILES for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide is CCC(C(=O)Nc1cccc(Cn2cc(Br)cn2)c1)n1nc(C)c(Cl)c1C.
What is the InChIKey of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide?
The InChIKey is HLSMNGYCGNOOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN5O/c1-4-17(26-13(3)18(21)12(2)24-26)19(27)23-16-7-5-6-14(8-16)10-25-11-15(20)9-22-25/h5-9,11,17H,4,10H2,1-3H3,(H,23,27).
What are the key properties of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide?
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide has a molecular weight of 450.77 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanamide is sourced from PubChem (CID 19549560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).