N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

C23H18Cl2FN5O2 — CID 164896875

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H18Cl2FN5O2/c1-13(15-5-8-20(26)19(25)9-15)28-22(32)18-10-21(14-3-6-16(24)7-4-14)29-31(23(18)33)17-11-27-30(2)12-17/h3-13H,1-2H3,(H,28,32)/t13-/m0/s1
InChIKeyAZCVXSWJOPDCMZ-ZDUSSCGKSA-N
MW486.33 g/mol
LogP4.57
Rot. Bonds5

About N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 164896875) has the molecular formula C23H18Cl2FN5O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
PubChem CID164896875
Molecular FormulaC23H18Cl2FN5O2
Molecular Weight486.33 g/mol
Exact Mass485.08
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H18Cl2FN5O2/c1-13(15-5-8-20(26)19(25)9-15)28-22(32)18-10-21(14-3-6-16(24)7-4-14)29-31(23(18)33)17-11-27-30(2)12-17/h3-13H,1-2H3,(H,28,32)/t13-/m0/s1
InChIKeyAZCVXSWJOPDCMZ-ZDUSSCGKSA-N
XLogP4.57
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-oxopyridazine-4-carboxamide
CID 175278146
6-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)propyl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896836
N-(1-amino-1-oxopropan-2-yl)-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167517948
6-(4-chlorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 135304175
N-[(2S)-1-methoxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-(4-propan-2-ylphenyl)pyridazine-4-carboxamide
CID 167517966
6-(4-chlorophenyl)-N-[(1S)-2-hydroxycyclopentyl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 147983067
6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 155351363
6-(4-chlorophenyl)-N-[4-(hydroxymethyl)-1-propan-2-ylpiperidin-4-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896816
6-[6-(4-fluorophenyl)-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 167518069
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 142411203
[2-[[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carbonyl]amino]-3-hydroxypropyl] dimethyl phosphate
CID 175278092
N-[(2R)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxo-6-[4-(trifluoromethyl)phenyl]pyridazine-4-carboxamide
CID 135304788

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (CID 164896875) is N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is AZCVXSWJOPDCMZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O2/c1-13(15-5-8-20(26)19(25)9-15)28-22(32)18-10-21(14-3-6-16(24)7-4-14)29-31(23(18)33)17-11-27-30(2)12-17/h3-13H,1-2H3,(H,28,32)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 164896875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).