N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

C17H18BrN5O2 — CID 56536270

IUPACN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1nn(C)c(NC(=O)C2=NN(C)C(=O)CC2)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN5O2/c1-10-15(11-4-6-12(18)7-5-11)16(23(3)20-10)19-17(25)13-8-9-14(24)22(2)21-13/h4-7H,8-9H2,1-3H3,(H,19,25)
InChIKeyQLBGBOGXTIQSRW-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.70
Rot. Bonds3

About N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 56536270) has the molecular formula C17H18BrN5O2 and a molecular weight of 404.27 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID56536270
Molecular FormulaC17H18BrN5O2
Molecular Weight404.27 g/mol
Exact Mass403.06
IUPAC NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1nn(C)c(NC(=O)C2=NN(C)C(=O)CC2)c1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN5O2/c1-10-15(11-4-6-12(18)7-5-11)16(23(3)20-10)19-17(25)13-8-9-14(24)22(2)21-13/h4-7H,8-9H2,1-3H3,(H,19,25)
InChIKeyQLBGBOGXTIQSRW-UHFFFAOYSA-N
XLogP2.70
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 56536270) is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1nn(C)c(NC(=O)C2=NN(C)C(=O)CC2)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is QLBGBOGXTIQSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2/c1-10-15(11-4-6-12(18)7-5-11)16(23(3)20-10)19-17(25)13-8-9-14(24)22(2)21-13/h4-7H,8-9H2,1-3H3,(H,19,25).
What are the key properties of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 404.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 56536270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).