N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C17H12F3N5O3 — CID 35558049

IUPACN-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C(F)(F)F)c1
InChIInChI=1S/C17H12F3N5O3/c1-9(26)10-3-2-4-11(7-10)22-16(28)12-8-21-25(15(12)17(18,19)20)13-5-6-14(27)24-23-13/h2-8H,1H3,(H,22,28)(H,24,27)
InChIKeyNNOSPXBQBMAPMD-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.43
Rot. Bonds4

About N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 35558049) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID35558049
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC NameN-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C(F)(F)F)c1
InChIInChI=1S/C17H12F3N5O3/c1-9(26)10-3-2-4-11(7-10)22-16(28)12-8-21-25(15(12)17(18,19)20)13-5-6-14(27)24-23-13/h2-8H,1H3,(H,22,28)(H,24,27)
InChIKeyNNOSPXBQBMAPMD-UHFFFAOYSA-N
XLogP2.43
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-(6-oxo-1H-pyridazin-3-yl)-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-4-carboxamide
CID 146085815
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CID 35553361
N-(3-carbamoylphenyl)-5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 25332191
N-[2-(dimethylamino)ethyl]-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167942369
1-(6-methoxypyridazin-3-yl)-N-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 86919850
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
N-(furan-3-ylmethyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 47034504
5-methyl-1-(6-oxo-1H-pyridazin-3-yl)-N-[3-(2-pyrazol-1-ylpropanoylamino)phenyl]pyrazole-4-carboxamide
CID 146088618
methyl 2-[[3-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]amino]phenyl]methylsulfanyl]acetate
CID 138046051
N-(3-cyanophenyl)-5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 18267072
N-(9H-fluoren-2-yl)-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
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1-(3-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 35558049) is N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(=O)c1cccc(NC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C(F)(F)F)c1.
What is the InChIKey of N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NNOSPXBQBMAPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c1-9(26)10-3-2-4-11(7-10)22-16(28)12-8-21-25(15(12)17(18,19)20)13-5-6-14(27)24-23-13/h2-8H,1H3,(H,22,28)(H,24,27).
What are the key properties of N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 391.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 35558049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).