N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C22H19BrFN5O — CID 19514546

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCc1nn(Cc2cccc(NC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)c2)c(C)c1Br
InChIInChI=1S/C22H19BrFN5O/c1-13-21(23)14(2)29(28-13)12-15-4-3-5-18(10-15)25-22(30)20-11-19(26-27-20)16-6-8-17(24)9-7-16/h3-11H,12H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyNQNRVQCZRXGQJR-UHFFFAOYSA-N
MW468.33 g/mol
LogP5.09
Rot. Bonds5

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19514546) has the molecular formula C22H19BrFN5O and a molecular weight of 468.33 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID19514546
Molecular FormulaC22H19BrFN5O
Molecular Weight468.33 g/mol
Exact Mass467.08
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESCc1nn(Cc2cccc(NC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)c2)c(C)c1Br
InChIInChI=1S/C22H19BrFN5O/c1-13-21(23)14(2)29(28-13)12-15-4-3-5-18(10-15)25-22(30)20-11-19(26-27-20)16-6-8-17(24)9-7-16/h3-11H,12H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyNQNRVQCZRXGQJR-UHFFFAOYSA-N
XLogP5.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514551
3-(4-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19514563
3-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 19514245
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
CID 22205673
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-4-carboxamide
CID 19281060
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263670
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
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030468
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]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555838
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404233

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 19514546) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is Cc1nn(Cc2cccc(NC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)c2)c(C)c1Br.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is NQNRVQCZRXGQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN5O/c1-13-21(23)14(2)29(28-13)12-15-4-3-5-18(10-15)25-22(30)20-11-19(26-27-20)16-6-8-17(24)9-7-16/h3-11H,12H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 468.33 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19514546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).