3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

C22H18BrN5O — CID 86906625

IUPAC3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N(Cc1ccncc1)Cc1cccnc1
InChIInChI=1S/C22H18BrN5O/c23-19-5-3-18(4-6-19)20-12-21(27-26-20)22(29)28(14-16-7-10-24-11-8-16)15-17-2-1-9-25-13-17/h1-13H,14-15H2,(H,26,27)
InChIKeyINZSOVFZLUKYFQ-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.47
Rot. Bonds6

About 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide (PubChem CID 86906625) has the molecular formula C22H18BrN5O and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
PubChem CID86906625
Molecular FormulaC22H18BrN5O
Molecular Weight448.32 g/mol
Exact Mass447.07
IUPAC Name3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N(Cc1ccncc1)Cc1cccnc1
InChIInChI=1S/C22H18BrN5O/c23-19-5-3-18(4-6-19)20-12-21(27-26-20)22(29)28(14-16-7-10-24-11-8-16)15-17-2-1-9-25-13-17/h1-13H,14-15H2,(H,26,27)
InChIKeyINZSOVFZLUKYFQ-UHFFFAOYSA-N
XLogP4.47
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870925
2-bromo-5-fluoro-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78816281
2-bromo-4-fluoro-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78811624
2-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-imidazole-5-carboxamide
CID 126809690
N-[2-(4-bromophenyl)-2-hydroxyethyl]-3-pyridin-3-yl-1H-pyrazole-5-carboxamide
CID 171675382
3-[[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-(pyridin-3-ylmethyl)amino]propanoic acid
CID 72918140
4-methylsulfanyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78792775
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
3-methyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 86977437
3-(4-bromophenyl)-N-methyl-N-(2-methylbutyl)-1H-pyrazole-5-carboxamide
CID 86936191
2-fluoro-5-methyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 56789485
3-(4-bromophenyl)-N-(2-sulfanylethyl)-1H-pyrazole-5-carboxamide
CID 141406980

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide (CID 86906625) is 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide is O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N(Cc1ccncc1)Cc1cccnc1.
What is the InChIKey of 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is INZSOVFZLUKYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O/c23-19-5-3-18(4-6-19)20-12-21(27-26-20)22(29)28(14-16-7-10-24-11-8-16)15-17-2-1-9-25-13-17/h1-13H,14-15H2,(H,26,27).
What are the key properties of 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 448.32 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 86906625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).